(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide

C15H16ClN3O — CID 19290554

IUPAC(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2ccccc2Cl)cn1
InChIInChI=1S/C15H16ClN3O/c1-2-19-11-12(10-18-19)9-17-15(20)8-7-13-5-3-4-6-14(13)16/h3-8,10-11H,2,9H2,1H3,(H,17,20)/b8-7+
InChIKeyKORHXMKEHCPYSQ-BQYQJAHWSA-N
MW289.77 g/mol
LogP2.89
Rot. Bonds5

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

(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 19290554) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID19290554
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2ccccc2Cl)cn1
InChIInChI=1S/C15H16ClN3O/c1-2-19-11-12(10-18-19)9-17-15(20)8-7-13-5-3-4-6-14(13)16/h3-8,10-11H,2,9H2,1H3,(H,17,20)/b8-7+
InChIKeyKORHXMKEHCPYSQ-BQYQJAHWSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-3-yl)methyl]prop-2-enamide
CID 19331002
(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19290573
(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 19294764
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 19327940
(E)-3-(2-chlorophenyl)-N-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 122273999
(E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 86968467
N-benzyl-2-[(1-ethylpyrazol-4-yl)methylamino]acetamide
CID 62127943
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
(E)-3-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]prop-2-enamide
CID 19328842
(Z)-3-(2-chlorophenyl)-N-[(2R)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 129441523
3-(2-chlorophenyl)-N-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 3594379

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide (CID 19290554) is (E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide is CCn1cc(CNC(=O)/C=C/c2ccccc2Cl)cn1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is KORHXMKEHCPYSQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-2-19-11-12(10-18-19)9-17-15(20)8-7-13-5-3-4-6-14(13)16/h3-8,10-11H,2,9H2,1H3,(H,17,20)/b8-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 289.77 g/mol, XLogP of 2.89, 5 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-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 19290554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).