(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide

C16H18ClN3O — CID 19327940

IUPAC(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
SMILESCc1cnn(CCCNC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C16H18ClN3O/c1-13-11-19-20(12-13)10-4-9-18-16(21)8-7-14-5-2-3-6-15(14)17/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,18,21)/b8-7+
InChIKeyHIJFOFNVOCPZMG-BQYQJAHWSA-N
MW303.79 g/mol
LogP3.06
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide (PubChem CID 19327940) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
PubChem CID19327940
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
SMILESCc1cnn(CCCNC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C16H18ClN3O/c1-13-11-19-20(12-13)10-4-9-18-16(21)8-7-14-5-2-3-6-15(14)17/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,18,21)/b8-7+
InChIKeyHIJFOFNVOCPZMG-BQYQJAHWSA-N
XLogP3.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19327964
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
CID 66928257
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 19290554
(Z)-3-[4-(difluoromethoxy)phenyl]-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 19581807
3-(2-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 3702491
(E)-3-(2-chlorophenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 99996150
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
(Z)-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3-diphenylprop-2-enamide
CID 19327946
4-chloro-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 4862990
3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2884623
(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 19294764

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide (CID 19327940) is (E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide is Cc1cnn(CCCNC(=O)/C=C/c2ccccc2Cl)c1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide?
The InChIKey is HIJFOFNVOCPZMG-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-13-11-19-20(12-13)10-4-9-18-16(21)8-7-14-5-2-3-6-15(14)17/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,18,21)/b8-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide has a molecular weight of 303.79 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 19327940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).