AMB

CAT: 0926-QAD25013-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-QAD25013-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1890250-13-1

Smiles

CCCCCN1C2=CC=CC=C2C (=N1) C (=O) NC (C (C) C) C (=O) OC

Molecular Formula

C19H27N3O3

Molecular Weight

345.4 g/mol

Controlled

Yes

Chemical Information

Methyl (1-pentyl-1H-indazole-3-carbonyl)-L-valinate

CAS Number	1890250-13-1
PubChem CID	119025725
IUPAC Name	methyl (2S)-3-methyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate
Molecular Formula	C19H27N3O3
Molecular Weight	345.4
XLogP	4.2
Topological Polar Surface Area	73.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Heavy Atom Count	25
Formal Charge	0
Complexity	455

SMILES

CCCCCN1C2=CC=CC=C2C(=N1)C(=O)N[C@@H](C(C)C)C(=O)OC

InChI

InChI=1S/C19H27N3O3/c1-5-6-9-12-22-15-11-8-7-10-14(15)17(21-22)18(23)20-16(13(2)3)19(24)25-4/h7-8,10-11,13,16H,5-6,9,12H2,1-4H3,(H,20,23)/t16-/m0/s1

InChIKey

KTTMFFHXDMTTOB-INIZCTEOSA-N

Chemical Structure

2D Structure

CAS: 1890250-13-1

CID: 119025725

Formula: C19H27N3O3

MW: 345.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	345.4
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	345.20524173
Monoisotopic Mass	345.20524173
Topological Polar Surface Area	73.2 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	455
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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