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CCR1 antagonist 6

CAT: 0127-BUP02507-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02507-01Size:5 mg
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CAS Number
2436773-01-0
Purity
=98%
Smiles
CC=1N(N=CC1C(N[C@@H](CCC)C=2C=C(S(C)(=O)=O)C=NC2)=O)C3=CC=C(Cl)C=C3

Chemical Information

CCR1 antagonist 6
CAS Number2436773-01-0
PubChem CID138454756
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]pyrazole-4-carboxamide
Molecular FormulaC21H23ClN4O3S
Molecular Weight447.0
XLogP3.1
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity678
SMILES
CCC[C@@H](C1=CC(=CN=C1)S(=O)(=O)C)NC(=O)C2=C(N(N=C2)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C21H23ClN4O3S/c1-4-5-20(15-10-18(12-23-11-15)30(3,28)29)25-21(27)19-13-24-26(14(19)2)17-8-6-16(22)7-9-17/h6-13,20H,4-5H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKey
CYPBTHPQJZHJCN-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of CCR1 antagonist 6
CAS: 2436773-01-0
CID: 138454756
Formula: C21H23ClN4O3S
MW: 447.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.0
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass446.1179395
Monoisotopic Mass446.1179395
Topological Polar Surface Area102 Ų
Heavy Atom Count30
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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