(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

C23H30ClFN4O2 — CID 31745446

IUPAC(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
SMILESCOc1ccc(CN2CCN(C(=O)/C=C/c3c(C)nn(CC(C)C)c3Cl)CC2)cc1F
InChIInChI=1S/C23H30ClFN4O2/c1-16(2)14-29-23(24)19(17(3)26-29)6-8-22(30)28-11-9-27(10-12-28)15-18-5-7-21(31-4)20(25)13-18/h5-8,13,16H,9-12,14-15H2,1-4H3/b8-6+
InChIKeySKESHFYGELSYTG-SOFGYWHQSA-N
MW448.97 g/mol
LogP4.01
Rot. Bonds7

About (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

(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 (PubChem CID 31745446) has the molecular formula C23H30ClFN4O2 and a molecular weight of 448.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID31745446
Molecular FormulaC23H30ClFN4O2
Molecular Weight448.97 g/mol
Exact Mass448.20
IUPAC Name(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
SMILESCOc1ccc(CN2CCN(C(=O)/C=C/c3c(C)nn(CC(C)C)c3Cl)CC2)cc1F
InChIInChI=1S/C23H30ClFN4O2/c1-16(2)14-29-23(24)19(17(3)26-29)6-8-22(30)28-11-9-27(10-12-28)15-18-5-7-21(31-4)20(25)13-18/h5-8,13,16H,9-12,14-15H2,1-4H3/b8-6+
InChIKeySKESHFYGELSYTG-SOFGYWHQSA-N
XLogP4.01
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.01
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

4-[[4-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]methyl]benzonitrile
CID 31368248
(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
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 26083393
methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate
CID 76859674
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55526801
(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
(5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904671
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
2-[4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-methylacetamide
CID 78801342
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 46633180
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 26756579

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2CCN(C(=O)/C=C/c3c(C)nn(CC(C)C)c3Cl)CC2)cc1F.
What is the InChIKey of (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?
The InChIKey is SKESHFYGELSYTG-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H30ClFN4O2/c1-16(2)14-29-23(24)19(17(3)26-29)6-8-22(30)28-11-9-27(10-12-28)15-18-5-7-21(31-4)20(25)13-18/h5-8,13,16H,9-12,14-15H2,1-4H3/b8-6+.
What are the key properties of (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?
(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 has a molecular weight of 448.97 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 31745446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).