3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal

C19H22ClFN4O2 — CID 174584166

IUPAC3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal
SMILESCc1c(Cl)c(C(=O)N2CCN(CC(C=O)c3ccc(F)cc3)CC2)nn1C
InChIInChI=1S/C19H22ClFN4O2/c1-13-17(20)18(22-23(13)2)19(27)25-9-7-24(8-10-25)11-15(12-26)14-3-5-16(21)6-4-14/h3-6,12,15H,7-11H2,1-2H3
InChIKeyISIPDQGAJPKXAR-UHFFFAOYSA-N
MW392.86 g/mol
LogP2.26
Rot. Bonds5

About 3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal

3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal (PubChem CID 174584166) has the molecular formula C19H22ClFN4O2 and a molecular weight of 392.86 g/mol. Its IUPAC name is 3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal.

Molecular Properties

Compound Name3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal
PubChem CID174584166
Molecular FormulaC19H22ClFN4O2
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal
SMILESCc1c(Cl)c(C(=O)N2CCN(CC(C=O)c3ccc(F)cc3)CC2)nn1C
InChIInChI=1S/C19H22ClFN4O2/c1-13-17(20)18(22-23(13)2)19(27)25-9-7-24(8-10-25)11-15(12-26)14-3-5-16(21)6-4-14/h3-6,12,15H,7-11H2,1-2H3
InChIKeyISIPDQGAJPKXAR-UHFFFAOYSA-N
XLogP2.26
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal
CID 174599464
(4-chloro-1,5-dimethylpyrazol-3-yl)-piperazin-1-ylmethanone
CID 82511609
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279360
(4-chloro-1,5-dimethylpyrazol-3-yl)-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 72938609
2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 46901764
4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid
CID 154923994
(4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 56884820
ethyl 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19279489
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
CID 78880516
1-(4-fluorophenyl)-2-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]ethanone
CID 24937693
1-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]propan-1-one
CID 110922561
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 71691416

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal?
The IUPAC name of 3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal (CID 174584166) is 3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal.
What is the SMILES notation for 3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal?
The canonical SMILES for 3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal is Cc1c(Cl)c(C(=O)N2CCN(CC(C=O)c3ccc(F)cc3)CC2)nn1C.
What is the InChIKey of 3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal?
The InChIKey is ISIPDQGAJPKXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2/c1-13-17(20)18(22-23(13)2)19(27)25-9-7-24(8-10-25)11-15(12-26)14-3-5-16(21)6-4-14/h3-6,12,15H,7-11H2,1-2H3.
What are the key properties of 3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal?
3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal has a molecular weight of 392.86 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal is sourced from PubChem (CID 174584166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).