[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C22H17F3N6O4 — CID 17020694

IUPAC[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H17F3N6O4/c23-22(24,25)19-12-17(18-2-1-11-35-18)27-20-16(13-26-30(19)20)21(32)29-9-7-28(8-10-29)14-3-5-15(6-4-14)31(33)34/h1-6,11-13H,7-10H2
InChIKeyYARLEMPYRDFVFZ-UHFFFAOYSA-N
MW486.41 g/mol
LogP3.88
Rot. Bonds4

About [5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 17020694) has the molecular formula C22H17F3N6O4 and a molecular weight of 486.41 g/mol. Its IUPAC name is [5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID17020694
Molecular FormulaC22H17F3N6O4
Molecular Weight486.41 g/mol
Exact Mass486.13
IUPAC Name[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H17F3N6O4/c23-22(24,25)19-12-17(18-2-1-11-35-18)27-20-16(13-26-30(19)20)21(32)29-9-7-28(8-10-29)14-3-5-15(6-4-14)31(33)34/h1-6,11-13H,7-10H2
InChIKeyYARLEMPYRDFVFZ-UHFFFAOYSA-N
XLogP3.88
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 6615987
[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 15997015
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 2228775
5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1370067
[5-[4-(4-methylpiperazin-1-yl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 147820406
[4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 46368133
(3,5-dimethylpyrazol-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4772703
N-(2-cyanoethyl)-5-(furan-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46503108
[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731561
[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4266210
N-(2,3-dichlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 22333526
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19572552

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 17020694) is [5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is YARLEMPYRDFVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O4/c23-22(24,25)19-12-17(18-2-1-11-35-18)27-20-16(13-26-30(19)20)21(32)29-9-7-28(8-10-29)14-3-5-15(6-4-14)31(33)34/h1-6,11-13H,7-10H2.
What are the key properties of [5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 486.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17020694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).