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

C18H20Cl2F3N5O — CID 174598577

IUPAC2-[4-(3-amino-4-chlorophenyl)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(Cl)c(N)c2)CC1
InChIInChI=1S/C18H20Cl2F3N5O/c1-11-16(20)17(18(21,22)23)25-28(11)9-13(10-29)27-6-4-26(5-7-27)12-2-3-14(19)15(24)8-12/h2-3,8,10,13H,4-7,9,24H2,1H3
InChIKeyKWPBBEQUDBYNLP-UHFFFAOYSA-N
MW450.29 g/mol
LogP3.49
Rot. Bonds5

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

2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal (PubChem CID 174598577) has the molecular formula C18H20Cl2F3N5O and a molecular weight of 450.29 g/mol. Its IUPAC name is 2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal.

Molecular Properties

Compound Name2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
PubChem CID174598577
Molecular FormulaC18H20Cl2F3N5O
Molecular Weight450.29 g/mol
Exact Mass449.10
IUPAC Name2-[4-(3-amino-4-chlorophenyl)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(Cl)c(N)c2)CC1
InChIInChI=1S/C18H20Cl2F3N5O/c1-11-16(20)17(18(21,22)23)25-28(11)9-13(10-29)27-6-4-26(5-7-27)12-2-3-14(19)15(24)8-12/h2-3,8,10,13H,4-7,9,24H2,1H3
InChIKeyKWPBBEQUDBYNLP-UHFFFAOYSA-N
XLogP3.49
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The IUPAC name of 2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal (CID 174598577) is 2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal.
What is the SMILES notation for 2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The canonical SMILES for 2-[4-(3-amino-4-chlorophenyl)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(Cl)c(N)c2)CC1.
What is the InChIKey of 2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
The InChIKey is KWPBBEQUDBYNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2F3N5O/c1-11-16(20)17(18(21,22)23)25-28(11)9-13(10-29)27-6-4-26(5-7-27)12-2-3-14(19)15(24)8-12/h2-3,8,10,13H,4-7,9,24H2,1H3.
What are the key properties of 2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?
2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal has a molecular weight of 450.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal is sourced from PubChem (CID 174598577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).