[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C19H17F4N5O — CID 1110947

IUPAC[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C19H17F4N5O/c1-26-6-8-27(9-7-26)18(29)15-11-17-24-14(12-2-4-13(20)5-3-12)10-16(19(21,22)23)28(17)25-15/h2-5,10-11H,6-9H2,1H3
InChIKeyKQHAJBPLQUJGNY-UHFFFAOYSA-N
MW407.37 g/mol
LogP2.94
Rot. Bonds2

About [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 1110947) has the molecular formula C19H17F4N5O and a molecular weight of 407.37 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID1110947
Molecular FormulaC19H17F4N5O
Molecular Weight407.37 g/mol
Exact Mass407.14
IUPAC Name[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C19H17F4N5O/c1-26-6-8-27(9-7-26)18(29)15-11-17-24-14(12-2-4-13(20)5-3-12)10-16(19(21,22)23)28(17)25-15/h2-5,10-11H,6-9H2,1H3
InChIKeyKQHAJBPLQUJGNY-UHFFFAOYSA-N
XLogP2.94
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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US10774086, Example 12
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5-[5-Amino-2-[(3-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821433
5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
CID 164611330
(7-Difluoromethyl-5-phenyl-pyrazolo[1,5-a]pyrimidin-3-yl)-thiomorpholin-4-yl-methanone
CID 655220
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CID 1015601
(5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-yl)(4-methylpiperazin-1-yl)methanone
CID 1050346
2-(4-Morpholinylcarbonyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1069844
3-Bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1069848
7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 1110947) is [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KQHAJBPLQUJGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N5O/c1-26-6-8-27(9-7-26)18(29)15-11-17-24-14(12-2-4-13(20)5-3-12)10-16(19(21,22)23)28(17)25-15/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 407.37 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 1110947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).