N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide

C15H13ClN4O — CID 4128330

IUPACN-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)cc1C=C(C#N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4O/c1-10-12(9-20(2)19-10)7-11(8-17)15(21)18-14-5-3-13(16)4-6-14/h3-7,9H,1-2H3,(H,18,21)
InChIKeyAWIBOJARXXQUDB-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.93
Rot. Bonds3

About N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide

N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 4128330) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide
PubChem CID4128330
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC NameN-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)cc1C=C(C#N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4O/c1-10-12(9-20(2)19-10)7-11(8-17)15(21)18-14-5-3-13(16)4-6-14/h3-7,9H,1-2H3,(H,18,21)
InChIKeyAWIBOJARXXQUDB-UHFFFAOYSA-N
XLogP2.93
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
(Z)-2-cyano-N-(4-methylphenyl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 60582924
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide
CID 50856134
N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 3838456
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844
N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2875852
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-enamide
CID 1494373
(Z)-N-(4-chlorophenyl)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738795
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 760976
(E)-N-(4-chlorophenyl)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859436
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 5337299
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide (CID 4128330) is N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)cc1C=C(C#N)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is AWIBOJARXXQUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-10-12(9-20(2)19-10)7-11(8-17)15(21)18-14-5-3-13(16)4-6-14/h3-7,9H,1-2H3,(H,18,21).
What are the key properties of N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide?
N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 300.75 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 4128330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).