N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide

C16H15ClN4O — CID 72685386

IUPACN-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cnn(CCCl)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C16H15ClN4O/c17-6-7-21-12-14(11-20-21)8-15(9-18)16(22)19-10-13-4-2-1-3-5-13/h1-5,8,11-12H,6-7,10H2,(H,19,22)
InChIKeyXUNOHSGLVSGOKH-UHFFFAOYSA-N
MW314.78 g/mol
LogP2.35
Rot. Bonds6

About N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide

N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 72685386) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID72685386
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC NameN-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cnn(CCCl)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C16H15ClN4O/c17-6-7-21-12-14(11-20-21)8-15(9-18)16(22)19-10-13-4-2-1-3-5-13/h1-5,8,11-12H,6-7,10H2,(H,19,22)
InChIKeyXUNOHSGLVSGOKH-UHFFFAOYSA-N
XLogP2.35
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 52.35
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

3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 72685316
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9333800
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
CID 18269615
N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 75855044
methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 75854999
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 75978242
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 51237396
N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 76858246
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide (CID 72685386) is N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide is N#CC(=Cc1cnn(CCCl)c1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is XUNOHSGLVSGOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-6-7-21-12-14(11-20-21)8-15(9-18)16(22)19-10-13-4-2-1-3-5-13/h1-5,8,11-12H,6-7,10H2,(H,19,22).
What are the key properties of N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 314.78 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 72685386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).