N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide

C23H27N3O — CID 110299490

IUPACN-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(Cc3ccccc3)C(C)C)nn2C)cc1C
InChIInChI=1S/C23H27N3O/c1-16(2)26(15-19-9-7-6-8-10-19)23(27)21-14-22(25(5)24-21)20-12-11-17(3)18(4)13-20/h6-14,16H,15H2,1-5H3
InChIKeyHCFLQYUNECIPNI-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.75
Rot. Bonds5

About N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide

N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide (PubChem CID 110299490) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
PubChem CID110299490
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC NameN-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(Cc3ccccc3)C(C)C)nn2C)cc1C
InChIInChI=1S/C23H27N3O/c1-16(2)26(15-19-9-7-6-8-10-19)23(27)21-14-22(25(5)24-21)20-12-11-17(3)18(4)13-20/h6-14,16H,15H2,1-5H3
InChIKeyHCFLQYUNECIPNI-UHFFFAOYSA-N
XLogP4.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide (CID 110299490) is N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3)C(C)C)nn2C)cc1C.
What is the InChIKey of N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is HCFLQYUNECIPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-16(2)26(15-19-9-7-6-8-10-19)23(27)21-14-22(25(5)24-21)20-12-11-17(3)18(4)13-20/h6-14,16H,15H2,1-5H3.
What are the key properties of N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide?
N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3,4-dimethylphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 110299490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).