(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide

C18H19ClFN3O2 — CID 66929528

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
SMILESCC(=O)CCCCn1cc(NC(=O)/C=C/c2c(F)cccc2Cl)cn1
InChIInChI=1S/C18H19ClFN3O2/c1-13(24)5-2-3-10-23-12-14(11-21-23)22-18(25)9-8-15-16(19)6-4-7-17(15)20/h4,6-9,11-12H,2-3,5,10H2,1H3,(H,22,25)/b9-8+
InChIKeyLLXYXQBLZPDFSR-CMDGGOBGSA-N
MW363.82 g/mol
LogP4.09
Rot. Bonds8

About (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 66929528) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
PubChem CID66929528
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
SMILESCC(=O)CCCCn1cc(NC(=O)/C=C/c2c(F)cccc2Cl)cn1
InChIInChI=1S/C18H19ClFN3O2/c1-13(24)5-2-3-10-23-12-14(11-21-23)22-18(25)9-8-15-16(19)6-4-7-17(15)20/h4,6-9,11-12H,2-3,5,10H2,1H3,(H,22,25)/b9-8+
InChIKeyLLXYXQBLZPDFSR-CMDGGOBGSA-N
XLogP4.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
CID 66928257
(Z)-N-[1-(5-oxohexyl)pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 66928315
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621
3-(2-chloro-6-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 898451
(E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 896275
(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 6085616
(2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66929105
(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
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 6031428
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 6282671
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide (CID 66929528) is (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide is CC(=O)CCCCn1cc(NC(=O)/C=C/c2c(F)cccc2Cl)cn1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is LLXYXQBLZPDFSR-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19ClFN3O2/c1-13(24)5-2-3-10-23-12-14(11-21-23)22-18(25)9-8-15-16(19)6-4-7-17(15)20/h4,6-9,11-12H,2-3,5,10H2,1H3,(H,22,25)/b9-8+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 363.82 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66929528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).