1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C27H25ClN4O4 — CID 90644391

IUPAC1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C27H25ClN4O4/c1-36-24-8-4-3-7-19(24)23-16-21(25(33)30-27(26(34)35)12-5-2-6-13-27)31-32(23)22-11-14-29-20-15-17(28)9-10-18(20)22/h3-4,7-11,14-16H,2,5-6,12-13H2,1H3,(H,30,33)(H,34,35)
InChIKeyRNPSMLNYFCSENY-UHFFFAOYSA-N
MW504.97 g/mol
LogP5.27
Rot. Bonds6

About 1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 90644391) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is 1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID90644391
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC Name1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C27H25ClN4O4/c1-36-24-8-4-3-7-19(24)23-16-21(25(33)30-27(26(34)35)12-5-2-6-13-27)31-32(23)22-11-14-29-20-15-17(28)9-10-18(20)22/h3-4,7-11,14-16H,2,5-6,12-13H2,1H3,(H,30,33)(H,34,35)
InChIKeyRNPSMLNYFCSENY-UHFFFAOYSA-N
XLogP5.27
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 90644391) is 1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccnc2cc(Cl)ccc12.
What is the InChIKey of 1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is RNPSMLNYFCSENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-36-24-8-4-3-7-19(24)23-16-21(25(33)30-27(26(34)35)12-5-2-6-13-27)31-32(23)22-11-14-29-20-15-17(28)9-10-18(20)22/h3-4,7-11,14-16H,2,5-6,12-13H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 504.97 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90644391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).