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

C18H19BrClF3N4O — CID 174496525

IUPAC2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(C=O)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrClF3N4O/c1-12-16(20)17(18(21,22)23)24-27(12)10-15(11-28)26-8-6-25(7-9-26)14-4-2-13(19)3-5-14/h2-5,11,15H,6-10H2,1H3
InChIKeyDRXBKVYCVADYDI-UHFFFAOYSA-N
MW479.73 g/mol
LogP4.02
Rot. Bonds5

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

2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal (PubChem CID 174496525) has the molecular formula C18H19BrClF3N4O and a molecular weight of 479.73 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
PubChem CID174496525
Molecular FormulaC18H19BrClF3N4O
Molecular Weight479.73 g/mol
Exact Mass478.04
IUPAC Name2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(C=O)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrClF3N4O/c1-12-16(20)17(18(21,22)23)24-27(12)10-15(11-28)26-8-6-25(7-9-26)14-4-2-13(19)3-5-14/h2-5,11,15H,6-10H2,1H3
InChIKeyDRXBKVYCVADYDI-UHFFFAOYSA-N
XLogP4.02
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.73
LogP ≤ 54.02
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 2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The IUPAC name of 2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal (CID 174496525) is 2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal.
What is the SMILES notation for 2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The canonical SMILES for 2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal is Cc1c(Cl)c(C(F)(F)F)nn1CC(C=O)N1CCN(c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The InChIKey is DRXBKVYCVADYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClF3N4O/c1-12-16(20)17(18(21,22)23)24-27(12)10-15(11-28)26-8-6-25(7-9-26)14-4-2-13(19)3-5-14/h2-5,11,15H,6-10H2,1H3.
What are the key properties of 2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal has a molecular weight of 479.73 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal is sourced from PubChem (CID 174496525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).