DHODH-IN-1

CAT: 0607-BA4035-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA4035-5Size:5 mg

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

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CAS Number

1800296-63-2

Form

A solid

Molecular Formula

C21H20F3N3O2

Molecular Weight

403.40

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Dhodh-IN-1

CAS Number	1800296-63-2
PubChem CID	118430456
IUPAC Name	5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoropyridine
Molecular Formula	C21H20F3N3O2
Molecular Weight	403.4
XLogP	5.4
Topological Polar Surface Area	49.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	29
Formal Charge	0
Complexity	543

SMILES

CC1=C(C(=NN1C2=C(C=C(C=N2)C3CC3)F)OC(C)C)OC4=C(C=CC=C4F)F

InChI

InChI=1S/C21H20F3N3O2/c1-11(2)28-21-18(29-19-15(22)5-4-6-16(19)23)12(3)27(26-21)20-17(24)9-14(10-25-20)13-7-8-13/h4-6,9-11,13H,7-8H2,1-3H3

InChIKey

JNAABFZPXJJMPX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1800296-63-2

CID: 118430456

Formula: C21H20F3N3O2

MW: 403.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	403.4
XLogP3	5.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	403.15076138
Monoisotopic Mass	403.15076138
Topological Polar Surface Area	49.2 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	543
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes