5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C27H17F4N5O4 — CID 19451804

IUPAC5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3cc4nc(-c5ccc(F)cc5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H17F4N5O4/c1-15-3-2-4-20(9-15)40-21-11-18(10-19(12-21)36(38)39)32-26(37)23-14-25-33-22(16-5-7-17(28)8-6-16)13-24(27(29,30)31)35(25)34-23/h2-14H,1H3,(H,32,37)
InChIKeyMVVVPHJHTJFTJK-UHFFFAOYSA-N
MW551.46 g/mol
LogP6.82
Rot. Bonds6

About 5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19451804) has the molecular formula C27H17F4N5O4 and a molecular weight of 551.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19451804
Molecular FormulaC27H17F4N5O4
Molecular Weight551.46 g/mol
Exact Mass551.12
IUPAC Name5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3cc4nc(-c5ccc(F)cc5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H17F4N5O4/c1-15-3-2-4-20(9-15)40-21-11-18(10-19(12-21)36(38)39)32-26(37)23-14-25-33-22(16-5-7-17(28)8-6-16)13-24(27(29,30)31)35(25)34-23/h2-14H,1H3,(H,32,37)
InChIKeyMVVVPHJHTJFTJK-UHFFFAOYSA-N
XLogP6.82
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453414
1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267667
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449429
N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5201649
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453667
N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451710
5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449406
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455847
5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466281
7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458091
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455886
1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477543

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19451804) is 5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3cc4nc(-c5ccc(F)cc5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MVVVPHJHTJFTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N5O4/c1-15-3-2-4-20(9-15)40-21-11-18(10-19(12-21)36(38)39)32-26(37)23-14-25-33-22(16-5-7-17(28)8-6-16)13-24(27(29,30)31)35(25)34-23/h2-14H,1H3,(H,32,37).
What are the key properties of 5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 551.46 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19451804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).