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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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).