1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone

C19H20ClF3N4O2 — CID 161319935

IUPAC1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)C[C@@H]2C)n1
InChIInChI=1S/C19H20ClF3N4O2/c1-12-10-25(11-14-7-15(19(21,22)23)9-16(20)8-14)5-6-26(12)18(29)27-4-3-17(24-27)13(2)28/h3-4,7-9,12H,5-6,10-11H2,1-2H3/t12-/m0/s1
InChIKeyBOYCIJLNYUOSAS-LBPRGKRZSA-N
MW428.84 g/mol
LogP3.93
Rot. Bonds3

About 1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone

1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 161319935) has the molecular formula C19H20ClF3N4O2 and a molecular weight of 428.84 g/mol. Its IUPAC name is 1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
PubChem CID161319935
Molecular FormulaC19H20ClF3N4O2
Molecular Weight428.84 g/mol
Exact Mass428.12
IUPAC Name1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)C[C@@H]2C)n1
InChIInChI=1S/C19H20ClF3N4O2/c1-12-10-25(11-14-7-15(19(21,22)23)9-16(20)8-14)5-6-26(12)18(29)27-4-3-17(24-27)13(2)28/h3-4,7-9,12H,5-6,10-11H2,1-2H3/t12-/m0/s1
InChIKeyBOYCIJLNYUOSAS-LBPRGKRZSA-N
XLogP3.93
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone (CID 161319935) is 1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)C[C@@H]2C)n1.
What is the InChIKey of 1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is BOYCIJLNYUOSAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2/c1-12-10-25(11-14-7-15(19(21,22)23)9-16(20)8-14)5-6-26(12)18(29)27-4-3-17(24-27)13(2)28/h3-4,7-9,12H,5-6,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 428.84 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 161319935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).