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

C21H18ClF3N4O — CID 93064585

IUPAC[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)N1CCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N4O/c22-14-7-5-13(6-8-14)17-2-1-9-28(17)20(30)16-11-19-26-15(12-3-4-12)10-18(21(23,24)25)29(19)27-16/h5-8,10-12,17H,1-4,9H2/t17-/m0/s1
InChIKeyPFOMENNTIJCZKZ-KRWDZBQOSA-N
MW434.85 g/mol
LogP5.26
Rot. Bonds3

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

[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 93064585) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID93064585
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)N1CCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N4O/c22-14-7-5-13(6-8-14)17-2-1-9-28(17)20(30)16-11-19-26-15(12-3-4-12)10-18(21(23,24)25)29(19)27-16/h5-8,10-12,17H,1-4,9H2/t17-/m0/s1
InChIKeyPFOMENNTIJCZKZ-KRWDZBQOSA-N
XLogP5.26
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 92736283
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 110223040
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 93064592
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 47001476
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 92893655
[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 1113980
[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 51548437
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 94080690
5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19447361
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51612892
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51612893
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572461

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 93064585) is [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)N1CCC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is PFOMENNTIJCZKZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c22-14-7-5-13(6-8-14)17-2-1-9-28(17)20(30)16-11-19-26-15(12-3-4-12)10-18(21(23,24)25)29(19)27-16/h5-8,10-12,17H,1-4,9H2/t17-/m0/s1.
What are the key properties of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 434.85 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 93064585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).