4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide

C13H11ClN4O — CID 2334898

IUPAC4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide
SMILESN#CCCn1ccc(NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN4O/c14-11-4-2-10(3-5-11)13(19)16-12-6-9-18(17-12)8-1-7-15/h2-6,9H,1,8H2,(H,16,17,19)
InChIKeyBVYZVUKBXMMTIE-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.70
Rot. Bonds4

About 4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide

4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide (PubChem CID 2334898) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide
PubChem CID2334898
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide
SMILESN#CCCn1ccc(NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN4O/c14-11-4-2-10(3-5-11)13(19)16-12-6-9-18(17-12)8-1-7-15/h2-6,9H,1,8H2,(H,16,17,19)
InChIKeyBVYZVUKBXMMTIE-UHFFFAOYSA-N
XLogP2.70
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide (CID 2334898) is 4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide is N#CCCn1ccc(NC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide?
The InChIKey is BVYZVUKBXMMTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c14-11-4-2-10(3-5-11)13(19)16-12-6-9-18(17-12)8-1-7-15/h2-6,9H,1,8H2,(H,16,17,19).
What are the key properties of 4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide?
4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide has a molecular weight of 274.71 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-cyanoethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 2334898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).