5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide

C19H15ClN4O — CID 31404536

IUPAC5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C19H15ClN4O/c1-13-17(18(20)24(2)23-13)19(25)22-16-8-5-6-14(12-16)9-10-15-7-3-4-11-21-15/h3-8,11-12H,1-2H3,(H,22,25)
InChIKeyBJNLFKBTZMINFY-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.43
Rot. Bonds2

About 5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide

5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide (PubChem CID 31404536) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
PubChem CID31404536
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC Name5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C19H15ClN4O/c1-13-17(18(20)24(2)23-13)19(25)22-16-8-5-6-14(12-16)9-10-15-7-3-4-11-21-15/h3-8,11-12H,1-2H3,(H,22,25)
InChIKeyBJNLFKBTZMINFY-UHFFFAOYSA-N
XLogP3.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
CID 134053136
N-(3-acetylphenyl)-5-chloro-1,3-dimethylpyrazole-4-carboxamide
CID 47137762
2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide
CID 43066858
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
5-chloro-N-(3-cyanophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26245567
2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404262
5-chloro-N-(4-iodophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 18279909
5-chloro-N-(3,5-dimethylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 18279655
1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 37030532
3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55987614
3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55718669
methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
CID 168957709

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide (CID 31404536) is 5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide is Cc1nn(C)c(Cl)c1C(=O)Nc1cccc(C#Cc2ccccn2)c1.
What is the InChIKey of 5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is BJNLFKBTZMINFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O/c1-13-17(18(20)24(2)23-13)19(25)22-16-8-5-6-14(12-16)9-10-15-7-3-4-11-21-15/h3-8,11-12H,1-2H3,(H,22,25).
What are the key properties of 5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide?
5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 350.81 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 31404536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).