3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide

C15H13ClN4O — CID 72685316

IUPAC3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
SMILESN#CC(=Cc1cnn(CCCl)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H13ClN4O/c16-6-7-20-11-12(10-18-20)8-13(9-17)15(21)19-14-4-2-1-3-5-14/h1-5,8,10-11H,6-7H2,(H,19,21)
InChIKeyMTJJSGVOPGIONP-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.67
Rot. Bonds5

About 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide

3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 72685316) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
PubChem CID72685316
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
SMILESN#CC(=Cc1cnn(CCCl)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H13ClN4O/c16-6-7-20-11-12(10-18-20)8-13(9-17)15(21)19-14-4-2-1-3-5-14/h1-5,8,10-11H,6-7H2,(H,19,21)
InChIKeyMTJJSGVOPGIONP-UHFFFAOYSA-N
XLogP2.67
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 72685386
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 75978242
methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 75854999
N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 75855044
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
CID 18269615
(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 24542427
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 51237396
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334323
(E)-2-cyano-N-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27818474
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9333800
(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27394923
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334097

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide (CID 72685316) is 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide is N#CC(=Cc1cnn(CCCl)c1)C(=O)Nc1ccccc1.
What is the InChIKey of 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is MTJJSGVOPGIONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c16-6-7-20-11-12(10-18-20)8-13(9-17)15(21)19-14-4-2-1-3-5-14/h1-5,8,10-11H,6-7H2,(H,19,21).
What are the key properties of 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide?
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 300.75 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 72685316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).