1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide

C23H22ClN5O2S — CID 150035291

IUPAC1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(C)C)c1NC(=O)c1cc(OC2CSC2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H22ClN5O2S/c1-13(2)17-8-15(10-25)7-14(3)21(17)27-23(30)19-9-20(31-16-11-32-12-16)28-29(19)22-18(24)5-4-6-26-22/h4-9,13,16H,11-12H2,1-3H3,(H,27,30)
InChIKeyDICWODYBPRMQDK-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.97
Rot. Bonds6

About 1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide (PubChem CID 150035291) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
PubChem CID150035291
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Name1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(C)C)c1NC(=O)c1cc(OC2CSC2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H22ClN5O2S/c1-13(2)17-8-15(10-25)7-14(3)21(17)27-23(30)19-9-20(31-16-11-32-12-16)28-29(19)22-18(24)5-4-6-26-22/h4-9,13,16H,11-12H2,1-3H3,(H,27,30)
InChIKeyDICWODYBPRMQDK-UHFFFAOYSA-N
XLogP4.97
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139371034
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139370594
6-[[1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylethyl)-5-methylpyrazolo[1,5-a]pyridine-7-carboxamide
CID 155230117
N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139371190
methyl N-[2-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]carbamate
CID 140670353
tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate
CID 151775185
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
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
CID 155756181
3-chloro-1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-methylsulfonylphenyl)pyrazole-5-carboxamide
CID 139400912
[2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid
CID 122526089
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
methyl N-[2-[[1-(3-chloro-2-pyridinyl)-3-cyanopyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]carbamate
CID 140670359

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide (CID 150035291) is 1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(C)C)c1NC(=O)c1cc(OC2CSC2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?
The InChIKey is DICWODYBPRMQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-13(2)17-8-15(10-25)7-14(3)21(17)27-23(30)19-9-20(31-16-11-32-12-16)28-29(19)22-18(24)5-4-6-26-22/h4-9,13,16H,11-12H2,1-3H3,(H,27,30).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-propan-2-ylphenyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide is sourced from PubChem (CID 150035291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).