1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide

C23H21ClN6O3S — CID 139371034

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide
SMILESCCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(OC2CSC2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H21ClN6O3S/c1-3-26-22(31)16-8-14(10-25)7-13(2)20(16)28-23(32)18-9-19(33-15-11-34-12-15)29-30(18)21-17(24)5-4-6-27-21/h4-9,15H,3,11-12H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyBVXUSEGFRRJTJS-UHFFFAOYSA-N
MW496.98 g/mol
LogP3.60
Rot. Bonds7

About 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide (PubChem CID 139371034) has the molecular formula C23H21ClN6O3S and a molecular weight of 496.98 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide
PubChem CID139371034
Molecular FormulaC23H21ClN6O3S
Molecular Weight496.98 g/mol
Exact Mass496.11
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide
SMILESCCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(OC2CSC2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H21ClN6O3S/c1-3-26-22(31)16-8-14(10-25)7-13(2)20(16)28-23(32)18-9-19(33-15-11-34-12-15)29-30(18)21-17(24)5-4-6-27-21/h4-9,15H,3,11-12H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyBVXUSEGFRRJTJS-UHFFFAOYSA-N
XLogP3.60
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 150035291
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139370594
tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate
CID 151775185
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 58202277
N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
CID 175077762
[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate
CID 176624788
N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
CID 139371377
N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139371190
N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(3-methyl-2H-thiophen-3-yl)oxy]pyrazole-5-carboxamide
CID 175441277
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507115
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11851760
N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 152662994

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide (CID 139371034) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide is CCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(OC2CSC2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide?
The InChIKey is BVXUSEGFRRJTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3S/c1-3-26-22(31)16-8-14(10-25)7-13(2)20(16)28-23(32)18-9-19(33-15-11-34-12-15)29-30(18)21-17(24)5-4-6-27-21/h4-9,15H,3,11-12H2,1-2H3,(H,26,31)(H,28,32).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide has a molecular weight of 496.98 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide is sourced from PubChem (CID 139371034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).