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

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Related Compounds

1-[1-[(2S)-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163770593
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135385076
1-[1-[(2R)-2-methyl-4-[(2-methyl-4-pyridin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 161223564
1-[(2R)-4-[[3-(4-fluorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384372
2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141146785
1-[1-[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
CID 158998407
(4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 145316065
N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517729
(8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 99823948
2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 118519522
4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118374041
(5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 139318703

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).