3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide

C21H19N3O — CID 141430561

IUPAC3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCC#Cc1ccc(-c2ccccc2NC(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C21H19N3O/c1-4-7-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22-21(25)20-14(2)23-24-15(20)3/h5-6,8-13H,1-3H3,(H,22,25)(H,23,24)
InChIKeyWFMYNTGJHNGGEW-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.32
Rot. Bonds3

About 3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide

3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 141430561) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID141430561
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCC#Cc1ccc(-c2ccccc2NC(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C21H19N3O/c1-4-7-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22-21(25)20-14(2)23-24-15(20)3/h5-6,8-13H,1-3H3,(H,22,25)(H,23,24)
InChIKeyWFMYNTGJHNGGEW-UHFFFAOYSA-N
XLogP4.32
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(4-prop-1-ynylphenyl)phenyl]benzamide
CID 59223345
N-[2-(aminomethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 64882712
N-(2-fluoro-3-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 113352500
3,5-dimethyl-N-(2-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxamide
CID 61258324
N-(1H-indazol-7-yl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61260102
N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 113366812
N-(2-bromo-5-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 82766572
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582921
4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881484
N-(5-cyano-3-fluoro-2-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61259196
methyl 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbenzoate
CID 61260356
methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-4-methylbenzoate
CID 60934285

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide (CID 141430561) is 3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide is CC#Cc1ccc(-c2ccccc2NC(=O)c2c(C)n[nH]c2C)cc1.
What is the InChIKey of 3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is WFMYNTGJHNGGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-4-7-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22-21(25)20-14(2)23-24-15(20)3/h5-6,8-13H,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide?
3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(4-prop-1-ynylphenyl)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 141430561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).