2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide

C25H25ClFN5O2 — CID 31349046

IUPAC2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C25H25ClFN5O2/c1-18-22(25(26)32(29-18)21-9-7-19(27)8-10-21)11-12-24(34)31-15-13-30(14-16-31)17-23(33)28-20-5-3-2-4-6-20/h2-12H,13-17H2,1H3,(H,28,33)/b12-11+
InChIKeyVDEQEXDFIDNSFE-VAWYXSNFSA-N
MW481.96 g/mol
LogP3.77
Rot. Bonds6

About 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide

2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide (PubChem CID 31349046) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
PubChem CID31349046
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C25H25ClFN5O2/c1-18-22(25(26)32(29-18)21-9-7-19(27)8-10-21)11-12-24(34)31-15-13-30(14-16-31)17-23(33)28-20-5-3-2-4-6-20/h2-12H,13-17H2,1H3,(H,28,33)/b12-11+
InChIKeyVDEQEXDFIDNSFE-VAWYXSNFSA-N
XLogP3.77
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 53.77
H-Bond Donors ≤ 51
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-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56575870
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591045
N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9020299
2-[4-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451790
N-(4-fluorophenyl)-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 27164737
2-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 31738486
N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 30458912
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 26693311
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide
CID 25163747
methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78779888
2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
CID 31348888
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75902490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide (CID 31349046) is 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCN(CC(=O)Nc2ccccc2)CC1.
What is the InChIKey of 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide?
The InChIKey is VDEQEXDFIDNSFE-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-18-22(25(26)32(29-18)21-9-7-19(27)8-10-21)11-12-24(34)31-15-13-30(14-16-31)17-23(33)28-20-5-3-2-4-6-20/h2-12H,13-17H2,1H3,(H,28,33)/b12-11+.
What are the key properties of 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide?
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide has a molecular weight of 481.96 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 31349046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).