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

C13H17ClN4O — CID 75855044

IUPACN-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)C(C#N)=Cc1cnn(CCCl)c1
InChIInChI=1S/C13H17ClN4O/c1-2-3-5-16-13(19)12(8-15)7-11-9-17-18(10-11)6-4-14/h7,9-10H,2-6H2,1H3,(H,16,19)
InChIKeyVIYYPOHWPJTPDO-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.95
Rot. Bonds7

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

N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 75855044) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID75855044
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC NameN-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)C(C#N)=Cc1cnn(CCCl)c1
InChIInChI=1S/C13H17ClN4O/c1-2-3-5-16-13(19)12(8-15)7-11-9-17-18(10-11)6-4-14/h7,9-10H,2-6H2,1H3,(H,16,19)
InChIKeyVIYYPOHWPJTPDO-UHFFFAOYSA-N
XLogP1.95
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 75854999
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-phenylprop-2-enamide
CID 72685316
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 5020774
(Z)-2-cyano-N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 146025175
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
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-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9334275
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide (CID 75855044) is N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide is CCCCNC(=O)C(C#N)=Cc1cnn(CCCl)c1.
What is the InChIKey of N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is VIYYPOHWPJTPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-2-3-5-16-13(19)12(8-15)7-11-9-17-18(10-11)6-4-14/h7,9-10H,2-6H2,1H3,(H,16,19).
What are the key properties of N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 280.76 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 75855044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).