(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one

C23H28ClFN4O2 — CID 26959737

IUPAC(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C=C/c3c(C)nn(CC(C)C)c3Cl)CC2)c(F)c1
InChIInChI=1S/C23H28ClFN4O2/c1-15(2)14-29-23(24)19(16(3)26-29)6-8-22(31)28-11-9-27(10-12-28)21-7-5-18(17(4)30)13-20(21)25/h5-8,13,15H,9-12,14H2,1-4H3/b8-6+
InChIKeyKWNYOTXSGOCSAK-SOFGYWHQSA-N
MW446.95 g/mol
LogP4.20
Rot. Bonds6

About (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one

(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 26959737) has the molecular formula C23H28ClFN4O2 and a molecular weight of 446.95 g/mol. Its IUPAC name is (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one
PubChem CID26959737
Molecular FormulaC23H28ClFN4O2
Molecular Weight446.95 g/mol
Exact Mass446.19
IUPAC Name(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C=C/c3c(C)nn(CC(C)C)c3Cl)CC2)c(F)c1
InChIInChI=1S/C23H28ClFN4O2/c1-15(2)14-29-23(24)19(16(3)26-29)6-8-22(31)28-11-9-27(10-12-28)21-7-5-18(17(4)30)13-20(21)25/h5-8,13,15H,9-12,14H2,1-4H3/b8-6+
InChIKeyKWNYOTXSGOCSAK-SOFGYWHQSA-N
XLogP4.20
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 31745446
(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17492839
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 33367967
4-[[4-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]methyl]benzonitrile
CID 31368248
(5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904671
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3,4-difluorophenyl)prop-2-enamide
CID 26245113
1-[4-[4-(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26959582
(E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 18205460
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-en-1-one
CID 99179125
(E)-N-(2-chloro-4-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 26244997
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2,5-difluorophenyl)prop-2-enamide
CID 18230743
N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687820

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one (CID 26959737) is (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one is CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3c(C)nn(CC(C)C)c3Cl)CC2)c(F)c1.
What is the InChIKey of (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one?
The InChIKey is KWNYOTXSGOCSAK-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H28ClFN4O2/c1-15(2)14-29-23(24)19(16(3)26-29)6-8-22(31)28-11-9-27(10-12-28)21-7-5-18(17(4)30)13-20(21)25/h5-8,13,15H,9-12,14H2,1-4H3/b8-6+.
What are the key properties of (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one?
(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one has a molecular weight of 446.95 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 26959737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).