(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide

C14H13ClFN3O — CID 103856027

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1c(F)cccc1Cl)c1cn[nH]c1
InChIInChI=1S/C14H13ClFN3O/c1-9(10-7-17-18-8-10)19-14(20)6-5-11-12(15)3-2-4-13(11)16/h2-9H,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyCNICTCNGMKHPQR-AATRIKPKSA-N
MW293.73 g/mol
LogP3.09
Rot. Bonds4

About (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide (PubChem CID 103856027) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
PubChem CID103856027
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1c(F)cccc1Cl)c1cn[nH]c1
InChIInChI=1S/C14H13ClFN3O/c1-9(10-7-17-18-8-10)19-14(20)6-5-11-12(15)3-2-4-13(11)16/h2-9H,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyCNICTCNGMKHPQR-AATRIKPKSA-N
XLogP3.09
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614
2,6-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856631
2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354105
(E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 103716201
(E)-N-[1-(1H-pyrazol-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 103855933
(E)-3-(4-aminophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 106212830
2,3-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856738
(E)-3-(4-methoxyphenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 103855852
(E)-3-(2,4-dimethylphenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 103856185
(E)-3-(2-chloro-6-fluorophenyl)-N-[6-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6165611
3-(2-chloro-6-fluorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2932986
(E)-N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(2,6-difluorophenyl)prop-2-enamide
CID 59095711

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide (CID 103856027) is (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1c(F)cccc1Cl)c1cn[nH]c1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide?
The InChIKey is CNICTCNGMKHPQR-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c1-9(10-7-17-18-8-10)19-14(20)6-5-11-12(15)3-2-4-13(11)16/h2-9H,1H3,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide has a molecular weight of 293.73 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 103856027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).