[5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

C19H16F3N5O3 — CID 1111292

IUPAC[5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1)N1CCCCC1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)16-10-14(12-4-6-13(7-5-12)27(29)30)23-17-11-15(24-26(16)17)18(28)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9H2
InChIKeyCKRPSXRCWPBYRL-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.95
Rot. Bonds3

About [5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

[5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 1111292) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
PubChem CID1111292
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name[5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1)N1CCCCC1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)16-10-14(12-4-6-13(7-5-12)27(29)30)23-17-11-15(24-26(16)17)18(28)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9H2
InChIKeyCKRPSXRCWPBYRL-UHFFFAOYSA-N
XLogP3.95
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 6967844
N-[(2S)-butan-2-yl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111285
(3-fluoro-3-methylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 159182630
N-[(4-chlorophenyl)methyl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111303
[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4770230
(4-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135300427
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 19298183
cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 174178718
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
3,4-dihydro-1H-isoquinolin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1219631
N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451710
[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 1113980

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (CID 1111292) is [5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is O=C(c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1)N1CCCCC1.
What is the InChIKey of [5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is CKRPSXRCWPBYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c20-19(21,22)16-10-14(12-4-6-13(7-5-12)27(29)30)23-17-11-15(24-26(16)17)18(28)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9H2.
What are the key properties of [5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
[5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 419.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 1111292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).