4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide

C23H23ClN6O3 — CID 145182692

IUPAC4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CC=CCC3C(=O)Nc3cnn(C)c3C(N)=O)c(Cl)c2)n[nH]1
InChIInChI=1S/C23H23ClN6O3/c1-12-9-18(29-28-12)13-7-8-16(17(24)10-13)21(31)14-5-3-4-6-15(14)23(33)27-19-11-26-30(2)20(19)22(25)32/h3-4,7-11,14-15H,5-6H2,1-2H3,(H2,25,32)(H,27,33)(H,28,29)/t14-,15?/m1/s1
InChIKeyCWXMEHRQUUDWCQ-GICMACPYSA-N
MW466.93 g/mol
LogP3.27
Rot. Bonds6

About 4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide

4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide (PubChem CID 145182692) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide
PubChem CID145182692
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CC=CCC3C(=O)Nc3cnn(C)c3C(N)=O)c(Cl)c2)n[nH]1
InChIInChI=1S/C23H23ClN6O3/c1-12-9-18(29-28-12)13-7-8-16(17(24)10-13)21(31)14-5-3-4-6-15(14)23(33)27-19-11-26-30(2)20(19)22(25)32/h3-4,7-11,14-15H,5-6H2,1-2H3,(H2,25,32)(H,27,33)(H,28,29)/t14-,15?/m1/s1
InChIKeyCWXMEHRQUUDWCQ-GICMACPYSA-N
XLogP3.27
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide
CID 155516065
trans-(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
CID 122678117
6-[(1,5-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19575772
3,5-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-1-carboxamide
CID 135305868
4-[(2,3-dichlorobenzoyl)amino]-1-methylpyrazole-5-carboxamide
CID 19412367
N-(5-carbamoyl-1-methylpyrazol-4-yl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 4862758
4-[(4-chlorobenzoyl)amino]-1-methylpyrazole-5-carboxamide
CID 4862680
1-methyl-4-[(2-methylbenzoyl)amino]pyrazole-5-carboxamide
CID 4865270
4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxamide
CID 4867279
4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxamide
CID 4771010
4-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496258
1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-5-carboxamide
CID 19412294

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide (CID 145182692) is 4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide is Cc1cc(-c2ccc(C(=O)[C@@H]3CC=CCC3C(=O)Nc3cnn(C)c3C(N)=O)c(Cl)c2)n[nH]1.
What is the InChIKey of 4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide?
The InChIKey is CWXMEHRQUUDWCQ-GICMACPYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-12-9-18(29-28-12)13-7-8-16(17(24)10-13)21(31)14-5-3-4-6-15(14)23(33)27-19-11-26-30(2)20(19)22(25)32/h3-4,7-11,14-15H,5-6H2,1-2H3,(H2,25,32)(H,27,33)(H,28,29)/t14-,15?/m1/s1.
What are the key properties of 4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide?
4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide has a molecular weight of 466.93 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-6-[2-chloro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohex-3-ene-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 145182692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).