1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H19ClF3N5O2 — CID 46480448

IUPAC1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)cc2)CCN1
InChIInChI=1S/C22H19ClF3N5O2/c23-15-3-7-17(8-4-15)31-20(22(24,25)26)18(12-29-31)21(33)28-11-14-1-5-16(6-2-14)30-10-9-27-19(32)13-30/h1-8,12H,9-11,13H2,(H,27,32)(H,28,33)
InChIKeyKTCYBWOLQACFDG-UHFFFAOYSA-N
MW477.87 g/mol
LogP3.41
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46480448) has the molecular formula C22H19ClF3N5O2 and a molecular weight of 477.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46480448
Molecular FormulaC22H19ClF3N5O2
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC Name1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)cc2)CCN1
InChIInChI=1S/C22H19ClF3N5O2/c23-15-3-7-17(8-4-15)31-20(22(24,25)26)18(12-29-31)21(33)28-11-14-1-5-16(6-2-14)30-10-9-27-19(32)13-30/h1-8,12H,9-11,13H2,(H,27,32)(H,28,33)
InChIKeyKTCYBWOLQACFDG-UHFFFAOYSA-N
XLogP3.41
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46480448) is 1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C1CN(c2ccc(CNC(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)cc2)CCN1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KTCYBWOLQACFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2/c23-15-3-7-17(8-4-15)31-20(22(24,25)26)18(12-29-31)21(33)28-11-14-1-5-16(6-2-14)30-10-9-27-19(32)13-30/h1-8,12H,9-11,13H2,(H,27,32)(H,28,33).
What are the key properties of 1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 477.87 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46480448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).