4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide

C14H13ClN4O — CID 2310884

IUPAC4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)cc2)n(CCC#N)n1
InChIInChI=1S/C14H13ClN4O/c1-10-9-13(19(18-10)8-2-7-16)17-14(20)11-3-5-12(15)6-4-11/h3-6,9H,2,8H2,1H3,(H,17,20)
InChIKeyNRTUOFXBQGJFAA-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.01
Rot. Bonds4

About 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide

4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide (PubChem CID 2310884) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
PubChem CID2310884
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)cc2)n(CCC#N)n1
InChIInChI=1S/C14H13ClN4O/c1-10-9-13(19(18-10)8-2-7-16)17-14(20)11-3-5-12(15)6-4-11/h3-6,9H,2,8H2,1H3,(H,17,20)
InChIKeyNRTUOFXBQGJFAA-UHFFFAOYSA-N
XLogP3.01
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide (CID 2310884) is 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(Cl)cc2)n(CCC#N)n1.
What is the InChIKey of 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide?
The InChIKey is NRTUOFXBQGJFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-10-9-13(19(18-10)8-2-7-16)17-14(20)11-3-5-12(15)6-4-11/h3-6,9H,2,8H2,1H3,(H,17,20).
What are the key properties of 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide?
4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide has a molecular weight of 288.74 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 2310884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).