3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide

C18H13ClN4O — CID 169305409

IUPAC3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide
SMILESCc1c(NC(=O)C#Cc2ccc(Cl)cc2)n[nH]c1-c1ccncc1
InChIInChI=1S/C18H13ClN4O/c1-12-17(14-8-10-20-11-9-14)22-23-18(12)21-16(24)7-4-13-2-5-15(19)6-3-13/h2-3,5-6,8-11H,1H3,(H2,21,22,23,24)
InChIKeyIAXZCROBPIBNHK-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.42
Rot. Bonds2

About 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide

3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide (PubChem CID 169305409) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide
PubChem CID169305409
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC Name3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide
SMILESCc1c(NC(=O)C#Cc2ccc(Cl)cc2)n[nH]c1-c1ccncc1
InChIInChI=1S/C18H13ClN4O/c1-12-17(14-8-10-20-11-9-14)22-23-18(12)21-16(24)7-4-13-2-5-15(19)6-3-13/h2-3,5-6,8-11H,1H3,(H2,21,22,23,24)
InChIKeyIAXZCROBPIBNHK-UHFFFAOYSA-N
XLogP3.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide (CID 169305409) is 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide is Cc1c(NC(=O)C#Cc2ccc(Cl)cc2)n[nH]c1-c1ccncc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide?
The InChIKey is IAXZCROBPIBNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c1-12-17(14-8-10-20-11-9-14)22-23-18(12)21-16(24)7-4-13-2-5-15(19)6-3-13/h2-3,5-6,8-11H,1H3,(H2,21,22,23,24).
What are the key properties of 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide?
3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide has a molecular weight of 336.78 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-ynamide is sourced from PubChem (CID 169305409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).