N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide

C17H22ClN3O — CID 50959371

IUPACN-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)N(Cc1cccc(Cl)c1)CC(C)C
InChIInChI=1S/C17H22ClN3O/c1-12(2)9-21(10-14-6-5-7-15(18)8-14)17(22)16-11-20(4)19-13(16)3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRNGVANNQEVHUFN-UHFFFAOYSA-N
MW319.84 g/mol
LogP3.68
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide

N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 50959371) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID50959371
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC NameN-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)N(Cc1cccc(Cl)c1)CC(C)C
InChIInChI=1S/C17H22ClN3O/c1-12(2)9-21(10-14-6-5-7-15(18)8-14)17(22)16-11-20(4)19-13(16)3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRNGVANNQEVHUFN-UHFFFAOYSA-N
XLogP3.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide (CID 50959371) is N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)N(Cc1cccc(Cl)c1)CC(C)C.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is RNGVANNQEVHUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-12(2)9-21(10-14-6-5-7-15(18)8-14)17(22)16-11-20(4)19-13(16)3/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide?
N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 319.84 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 50959371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).