(E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide

C13H12ClN3O — CID 112691402

IUPAC(E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
SMILESCc1cn[nH]c1NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C13H12ClN3O/c1-9-8-15-17-13(9)16-12(18)7-6-10-4-2-3-5-11(10)14/h2-8H,1H3,(H2,15,16,17,18)/b7-6+
InChIKeyIIJQSUXSZNNEHD-VOTSOKGWSA-N
MW261.71 g/mol
LogP3.02
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide (PubChem CID 112691402) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
PubChem CID112691402
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name(E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
SMILESCc1cn[nH]c1NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C13H12ClN3O/c1-9-8-15-17-13(9)16-12(18)7-6-10-4-2-3-5-11(10)14/h2-8H,1H3,(H2,15,16,17,18)/b7-6+
InChIKeyIIJQSUXSZNNEHD-VOTSOKGWSA-N
XLogP3.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 692554
(E)-3-(3-methylphenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 112691304
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methylphenyl]prop-2-enamide
CID 6234801
(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 115629944
(E)-3-(2-chlorophenyl)-N-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 19399605
(E)-3-(2-chlorophenyl)-N-[6-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6025623
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
(E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide
CID 115681477
(E)-3-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2679319
(E)-N-(4-ethyl-1H-pyrazol-5-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 112629995
3-(2-chlorophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 966103
(E)-3-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 966348

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide (CID 112691402) is (E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide is Cc1cn[nH]c1NC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide?
The InChIKey is IIJQSUXSZNNEHD-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-9-8-15-17-13(9)16-12(18)7-6-10-4-2-3-5-11(10)14/h2-8H,1H3,(H2,15,16,17,18)/b7-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide has a molecular weight of 261.71 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 112691402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).