5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide

C29H34ClN3O — CID 73293897

IUPAC5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)N[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)16-24(32-33)27(34)31-26-15-22-12-13-29(26,5)28(22,3)4/h6-11,14,16,22,26H,12-13,15,17H2,1-5H3,(H,31,34)/t22-,26+,29+/m0/s1
InChIKeyNKDKIAJEZGLYDN-GZWANVBQSA-N
MW476.06 g/mol
LogP6.81
Rot. Bonds5

About 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide

5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide (PubChem CID 73293897) has the molecular formula C29H34ClN3O and a molecular weight of 476.06 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
PubChem CID73293897
Molecular FormulaC29H34ClN3O
Molecular Weight476.06 g/mol
Exact Mass475.24
IUPAC Name5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)N[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)16-24(32-33)27(34)31-26-15-22-12-13-29(26,5)28(22,3)4/h6-11,14,16,22,26H,12-13,15,17H2,1-5H3,(H,31,34)/t22-,26+,29+/m0/s1
InChIKeyNKDKIAJEZGLYDN-GZWANVBQSA-N
XLogP6.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.06
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide (CID 73293897) is 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide is Cc1ccc(Cn2nc(C(=O)N[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?
The InChIKey is NKDKIAJEZGLYDN-GZWANVBQSA-N. The full InChI is InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)16-24(32-33)27(34)31-26-15-22-12-13-29(26,5)28(22,3)4/h6-11,14,16,22,26H,12-13,15,17H2,1-5H3,(H,31,34)/t22-,26+,29+/m0/s1.
What are the key properties of 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?
5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide has a molecular weight of 476.06 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide is sourced from PubChem (CID 73293897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).