(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C27H24ClN7O2S — CID 98409651

IUPAC(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H24ClN7O2S/c1-17-23(26(37)35(33(17)3)22-7-5-4-6-8-22)30-25(36)18(2)38-27-32-31-24(19-13-15-29-16-14-19)34(27)21-11-9-20(28)10-12-21/h4-16,18H,1-3H3,(H,30,36)/t18-/m1/s1
InChIKeyDYZNIMHXLGFKRU-GOSISDBHSA-N
MW546.06 g/mol
LogP4.90
Rot. Bonds7

About (2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 98409651) has the molecular formula C27H24ClN7O2S and a molecular weight of 546.06 g/mol. Its IUPAC name is (2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
PubChem CID98409651
Molecular FormulaC27H24ClN7O2S
Molecular Weight546.06 g/mol
Exact Mass545.14
IUPAC Name(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H24ClN7O2S/c1-17-23(26(37)35(33(17)3)22-7-5-4-6-8-22)30-25(36)18(2)38-27-32-31-24(19-13-15-29-16-14-19)34(27)21-11-9-20(28)10-12-21/h4-16,18H,1-3H3,(H,30,36)/t18-/m1/s1
InChIKeyDYZNIMHXLGFKRU-GOSISDBHSA-N
XLogP4.90
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 2388694
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(2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 41324156

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 98409651) is (2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1c(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The InChIKey is DYZNIMHXLGFKRU-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24ClN7O2S/c1-17-23(26(37)35(33(17)3)22-7-5-4-6-8-22)30-25(36)18(2)38-27-32-31-24(19-13-15-29-16-14-19)34(27)21-11-9-20(28)10-12-21/h4-16,18H,1-3H3,(H,30,36)/t18-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 546.06 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 98409651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).