1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid

C29H33ClN4O5 — CID 69401073

IUPAC1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
SMILESCOc1cncc(-c2ccc(-n3cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C4CCOCC4)n3)cc2Cl)c1
InChIInChI=1S/C29H33ClN4O5/c1-18-3-5-19(6-4-18)28(35)34(21-9-11-39-12-10-21)27-25(29(36)37)17-33(32-27)22-7-8-24(26(30)14-22)20-13-23(38-2)16-31-15-20/h7-8,13-19,21H,3-6,9-12H2,1-2H3,(H,36,37)
InChIKeySDVVGEJVXLNEFS-UHFFFAOYSA-N
MW553.06 g/mol
LogP5.63
Rot. Bonds7

About 1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid

1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid (PubChem CID 69401073) has the molecular formula C29H33ClN4O5 and a molecular weight of 553.06 g/mol. Its IUPAC name is 1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
PubChem CID69401073
Molecular FormulaC29H33ClN4O5
Molecular Weight553.06 g/mol
Exact Mass552.21
IUPAC Name1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
SMILESCOc1cncc(-c2ccc(-n3cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C4CCOCC4)n3)cc2Cl)c1
InChIInChI=1S/C29H33ClN4O5/c1-18-3-5-19(6-4-18)28(35)34(21-9-11-39-12-10-21)27-25(29(36)37)17-33(32-27)22-7-8-24(26(30)14-22)20-13-23(38-2)16-31-15-20/h7-8,13-19,21H,3-6,9-12H2,1-2H3,(H,36,37)
InChIKeySDVVGEJVXLNEFS-UHFFFAOYSA-N
XLogP5.63
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid (CID 69401073) is 1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid is COc1cncc(-c2ccc(-n3cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C4CCOCC4)n3)cc2Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid?
The InChIKey is SDVVGEJVXLNEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O5/c1-18-3-5-19(6-4-18)28(35)34(21-9-11-39-12-10-21)27-25(29(36)37)17-33(32-27)22-7-8-24(26(30)14-22)20-13-23(38-2)16-31-15-20/h7-8,13-19,21H,3-6,9-12H2,1-2H3,(H,36,37).
What are the key properties of 1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid?
1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid has a molecular weight of 553.06 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69401073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).