(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide

C13H11ClFN3O — CID 47110059

IUPAC(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2cc(Cl)ccc2F)cn1
InChIInChI=1S/C13H11ClFN3O/c1-18-8-9(7-16-18)2-5-13(19)17-12-6-10(14)3-4-11(12)15/h2-8H,1H3,(H,17,19)/b5-2+
InChIKeyPTJMIAOTHMQKRU-GORDUTHDSA-N
MW279.70 g/mol
LogP2.86
Rot. Bonds3

About (E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 47110059) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID47110059
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2cc(Cl)ccc2F)cn1
InChIInChI=1S/C13H11ClFN3O/c1-18-8-9(7-16-18)2-5-13(19)17-12-6-10(14)3-4-11(12)15/h2-8H,1H3,(H,17,19)/b5-2+
InChIKeyPTJMIAOTHMQKRU-GORDUTHDSA-N
XLogP2.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.86
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)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110301
(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 39777048
4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 61497888
2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid
CID 77034435
(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 9073393
(E)-N-(5-chloro-2-fluorophenyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 8759050
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 6085616
(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19401081
(E)-N-(2-chloroprop-2-enyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 115636816

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 47110059) is (E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)Nc2cc(Cl)ccc2F)cn1.
What is the InChIKey of (E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is PTJMIAOTHMQKRU-GORDUTHDSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c1-18-8-9(7-16-18)2-5-13(19)17-12-6-10(14)3-4-11(12)15/h2-8H,1H3,(H,17,19)/b5-2+.
What are the key properties of (E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 279.70 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 47110059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).