3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal

C23H21ClF4N4O — CID 174510919

IUPAC3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal
SMILESO=CC(Cn1nc(C(F)(F)F)c(Cl)c1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H21ClF4N4O/c24-20-21(16-4-2-1-3-5-16)32(29-22(20)23(26,27)28)14-19(15-33)31-12-10-30(11-13-31)18-8-6-17(25)7-9-18/h1-9,15,19H,10-14H2
InChIKeyJJKFJPHMXQWYKP-UHFFFAOYSA-N
MW480.89 g/mol
LogP4.75
Rot. Bonds6

About 3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal

3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal (PubChem CID 174510919) has the molecular formula C23H21ClF4N4O and a molecular weight of 480.89 g/mol. Its IUPAC name is 3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal.

Molecular Properties

Compound Name3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal
PubChem CID174510919
Molecular FormulaC23H21ClF4N4O
Molecular Weight480.89 g/mol
Exact Mass480.13
IUPAC Name3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal
SMILESO=CC(Cn1nc(C(F)(F)F)c(Cl)c1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H21ClF4N4O/c24-20-21(16-4-2-1-3-5-16)32(29-22(20)23(26,27)28)14-19(15-33)31-12-10-30(11-13-31)18-8-6-17(25)7-9-18/h1-9,15,19H,10-14H2
InChIKeyJJKFJPHMXQWYKP-UHFFFAOYSA-N
XLogP4.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.89
LogP ≤ 54.75
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-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal?
The IUPAC name of 3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal (CID 174510919) is 3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal.
What is the SMILES notation for 3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal?
The canonical SMILES for 3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal is O=CC(Cn1nc(C(F)(F)F)c(Cl)c1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal?
The InChIKey is JJKFJPHMXQWYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N4O/c24-20-21(16-4-2-1-3-5-16)32(29-22(20)23(26,27)28)14-19(15-33)31-12-10-30(11-13-31)18-8-6-17(25)7-9-18/h1-9,15,19H,10-14H2.
What are the key properties of 3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal?
3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal has a molecular weight of 480.89 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal is sourced from PubChem (CID 174510919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).