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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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).