(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one

C22H23ClFN5O2 — CID 134063516

IUPAC(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(CN2CCN(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3Cl)CC2)on1
InChIInChI=1S/C22H23ClFN5O2/c1-15-13-19(31-26-15)14-27-9-11-28(12-10-27)21(30)8-7-20-16(2)25-29(22(20)23)18-5-3-17(24)4-6-18/h3-8,13H,9-12,14H2,1-2H3/b8-7+
InChIKeySXIYYFYNKBSVNP-BQYQJAHWSA-N
MW443.91 g/mol
LogP3.63
Rot. Bonds5

About (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134063516) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134063516
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(CN2CCN(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3Cl)CC2)on1
InChIInChI=1S/C22H23ClFN5O2/c1-15-13-19(31-26-15)14-27-9-11-28(12-10-27)21(30)8-7-20-16(2)25-29(22(20)23)18-5-3-17(24)4-6-18/h3-8,13H,9-12,14H2,1-2H3/b8-7+
InChIKeySXIYYFYNKBSVNP-BQYQJAHWSA-N
XLogP3.63
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one 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

N-[[1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 45194598
N-[(3-ethylisoxazol-5-yl)methyl]-1-(4-fluorophenyl)-N,3,5-trimethyl-1H-pyrazole-4-carboxamide
CID 91833788
2-(2-chlorophenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 59240034
N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
CID 122510216
[5-Chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 166083538
(3-Cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 40148822
[4-[(4-Chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19442249
[4-[(4-Chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19442250
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19442254
[4-[(4-Chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19442318
[4-[(4-Chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19442323
[4-[(4-Chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19442326

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 134063516) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(CN2CCN(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3Cl)CC2)on1.
What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SXIYYFYNKBSVNP-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-15-13-19(31-26-15)14-27-9-11-28(12-10-27)21(30)8-7-20-16(2)25-29(22(20)23)18-5-3-17(24)4-6-18/h3-8,13H,9-12,14H2,1-2H3/b8-7+.
What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 443.91 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134063516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).