[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone

C20H18ClF3N4O — CID 1113980

IUPAC[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C20H18ClF3N4O/c1-12-4-2-3-9-27(12)19(29)16-11-18-25-15(13-5-7-14(21)8-6-13)10-17(20(22,23)24)28(18)26-16/h5-8,10-12H,2-4,9H2,1H3/t12-/m0/s1
InChIKeyPGNXVMPNUZRKNY-LBPRGKRZSA-N
MW422.84 g/mol
LogP5.08
Rot. Bonds2

About [5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone

[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone (PubChem CID 1113980) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
PubChem CID1113980
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C20H18ClF3N4O/c1-12-4-2-3-9-27(12)19(29)16-11-18-25-15(13-5-7-14(21)8-6-13)10-17(20(22,23)24)28(18)26-16/h5-8,10-12H,2-4,9H2,1H3/t12-/m0/s1
InChIKeyPGNXVMPNUZRKNY-LBPRGKRZSA-N
XLogP5.08
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 2872139
2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid
CID 143022828
(2-methylpiperidin-1-yl)-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 11407977
(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 2975894
cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 174178718
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 93064585
[(4S,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 51707918
(4-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135300427
[5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1111292
[(2S,4R)-2,4-dimethylpiperidin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1164963
5-(4-chlorophenyl)-N-(3-methylpent-1-yn-3-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3914662
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone (CID 1113980) is [5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone is C[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of [5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The InChIKey is PGNXVMPNUZRKNY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c1-12-4-2-3-9-27(12)19(29)16-11-18-25-15(13-5-7-14(21)8-6-13)10-17(20(22,23)24)28(18)26-16/h5-8,10-12H,2-4,9H2,1H3/t12-/m0/s1.
What are the key properties of [5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone has a molecular weight of 422.84 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 1113980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).