3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide

C20H22ClN3O — CID 71021975

IUPAC3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide
SMILESCC1=C(NC(=O)c2cc(-c3ccc(Cl)c(C)c3)n[nH]2)C2(C)CCC1C2
InChIInChI=1S/C20H22ClN3O/c1-11-8-13(4-5-15(11)21)16-9-17(24-23-16)19(25)22-18-12(2)14-6-7-20(18,3)10-14/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyKWLNOAKPUVDAAR-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.86
Rot. Bonds3

About 3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide

3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide (PubChem CID 71021975) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide
PubChem CID71021975
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide
SMILESCC1=C(NC(=O)c2cc(-c3ccc(Cl)c(C)c3)n[nH]2)C2(C)CCC1C2
InChIInChI=1S/C20H22ClN3O/c1-11-8-13(4-5-15(11)21)16-9-17(24-23-16)19(25)22-18-12(2)14-6-7-20(18,3)10-14/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyKWLNOAKPUVDAAR-UHFFFAOYSA-N
XLogP4.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide (CID 71021975) is 3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide is CC1=C(NC(=O)c2cc(-c3ccc(Cl)c(C)c3)n[nH]2)C2(C)CCC1C2.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KWLNOAKPUVDAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-11-8-13(4-5-15(11)21)16-9-17(24-23-16)19(25)22-18-12(2)14-6-7-20(18,3)10-14/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide?
3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide has a molecular weight of 355.87 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-N-(1,3-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 71021975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).