2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal

C24H25FN4O2 — CID 174599464

IUPAC2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCN(CC(C=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN4O2/c1-27-23(15-22(26-27)19-5-3-2-4-6-19)24(31)29-13-11-28(12-14-29)16-20(17-30)18-7-9-21(25)10-8-18/h2-10,15,17,20H,11-14,16H2,1H3
InChIKeyOLBGNQWVAFNIGM-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.97
Rot. Bonds6

About 2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal

2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal (PubChem CID 174599464) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal
PubChem CID174599464
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCN(CC(C=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN4O2/c1-27-23(15-22(26-27)19-5-3-2-4-6-19)24(31)29-13-11-28(12-14-29)16-20(17-30)18-7-9-21(25)10-8-18/h2-10,15,17,20H,11-14,16H2,1H3
InChIKeyOLBGNQWVAFNIGM-UHFFFAOYSA-N
XLogP2.97
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.97
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

[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 166374697
3-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)propanal
CID 174584166
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42758562
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(3-phenylazepan-1-yl)methanone
CID 86263894
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341598
[1-methyl-3-(2-phenylpyrimidin-5-yl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 67361007
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71787059
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122339011
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 90584942
(2,6-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 42758584
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336996

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal?
The IUPAC name of 2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal (CID 174599464) is 2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal?
The canonical SMILES for 2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal is Cn1nc(-c2ccccc2)cc1C(=O)N1CCN(CC(C=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal?
The InChIKey is OLBGNQWVAFNIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-27-23(15-22(26-27)19-5-3-2-4-6-19)24(31)29-13-11-28(12-14-29)16-20(17-30)18-7-9-21(25)10-8-18/h2-10,15,17,20H,11-14,16H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal?
2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal has a molecular weight of 420.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]propanal is sourced from PubChem (CID 174599464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).