1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide

C27H27ClN8O3 — CID 54755426

IUPAC1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)c2nn[nH]n2)nn1-c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C27H27ClN8O3/c1-15(2)12-19(26-31-34-35-32-26)30-27(37)20-14-22(25-23(38-3)6-5-7-24(25)39-4)36(33-20)21-10-11-29-18-13-16(28)8-9-17(18)21/h5-11,13-15,19H,12H2,1-4H3,(H,30,37)(H,31,32,34,35)/t19-/m0/s1
InChIKeyCQSICZSWPCFNSE-IBGZPJMESA-N
MW547.02 g/mol
LogP4.79
Rot. Bonds9

About 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide

1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide (PubChem CID 54755426) has the molecular formula C27H27ClN8O3 and a molecular weight of 547.02 g/mol. Its IUPAC name is 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide
PubChem CID54755426
Molecular FormulaC27H27ClN8O3
Molecular Weight547.02 g/mol
Exact Mass546.19
IUPAC Name1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)c2nn[nH]n2)nn1-c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C27H27ClN8O3/c1-15(2)12-19(26-31-34-35-32-26)30-27(37)20-14-22(25-23(38-3)6-5-7-24(25)39-4)36(33-20)21-10-11-29-18-13-16(28)8-9-17(18)21/h5-11,13-15,19H,12H2,1-4H3,(H,30,37)(H,31,32,34,35)/t19-/m0/s1
InChIKeyCQSICZSWPCFNSE-IBGZPJMESA-N
XLogP4.79
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.02
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
CID 66781547
1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide
CID 123773818
methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate
CID 118395854
1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carboxamide
CID 118395954
(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568789
tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate
CID 140791984
(3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 129226749
methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 146176167
methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate
CID 139393478
methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 118568645
5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568817
5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 118395913

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide (CID 54755426) is 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)c2nn[nH]n2)nn1-c1ccnc2cc(Cl)ccc12.
What is the InChIKey of 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide?
The InChIKey is CQSICZSWPCFNSE-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27ClN8O3/c1-15(2)12-19(26-31-34-35-32-26)30-27(37)20-14-22(25-23(38-3)6-5-7-24(25)39-4)36(33-20)21-10-11-29-18-13-16(28)8-9-17(18)21/h5-11,13-15,19H,12H2,1-4H3,(H,30,37)(H,31,32,34,35)/t19-/m0/s1.
What are the key properties of 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide?
1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide has a molecular weight of 547.02 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide is sourced from PubChem (CID 54755426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).