6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide

C24H27ClN4O2 — CID 170596526

IUPAC6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCn1nc(-c2ccc(NC(=O)C3=CCCC=C3Cl)cc2)cc1NC(=O)C1CCCCC1
InChIInChI=1S/C24H27ClN4O2/c1-29-22(27-23(30)17-7-3-2-4-8-17)15-21(28-29)16-11-13-18(14-12-16)26-24(31)19-9-5-6-10-20(19)25/h9-15,17H,2-8H2,1H3,(H,26,31)(H,27,30)
InChIKeyPKRSHHOSDNSCPD-UHFFFAOYSA-N
MW438.96 g/mol
LogP5.39
Rot. Bonds5

About 6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide

6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 170596526) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID170596526
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCn1nc(-c2ccc(NC(=O)C3=CCCC=C3Cl)cc2)cc1NC(=O)C1CCCCC1
InChIInChI=1S/C24H27ClN4O2/c1-29-22(27-23(30)17-7-3-2-4-8-17)15-21(28-29)16-11-13-18(14-12-16)26-24(31)19-9-5-6-10-20(19)25/h9-15,17H,2-8H2,1H3,(H,26,31)(H,27,30)
InChIKeyPKRSHHOSDNSCPD-UHFFFAOYSA-N
XLogP5.39
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide
CID 170596512
tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate
CID 170596359
3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596437
N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]cyclopentanecarboxamide
CID 18588488
5-(cyclohexanecarbonylamino)-1-methyl-N-[4-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 51999857
N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)cyclopropanecarboxamide
CID 134797879
2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide
CID 176857954
N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
CID 170596382
5-(cyclopentanecarbonylamino)-N-(4-ethoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 51999549
5-(cyclopentanecarbonylamino)-1-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-3-carboxamide
CID 51999642
(3R)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)piperidine-3-carboxamide
CID 138001539
5-(cyclopentanecarbonylamino)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 51999563

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide (CID 170596526) is 6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide is Cn1nc(-c2ccc(NC(=O)C3=CCCC=C3Cl)cc2)cc1NC(=O)C1CCCCC1.
What is the InChIKey of 6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is PKRSHHOSDNSCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-29-22(27-23(30)17-7-3-2-4-8-17)15-21(28-29)16-11-13-18(14-12-16)26-24(31)19-9-5-6-10-20(19)25/h9-15,17H,2-8H2,1H3,(H,26,31)(H,27,30).
What are the key properties of 6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide?
6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 170596526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).