5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H16FN5O4 — CID 996075

IUPAC5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C)n3n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H16FN5O4/c1-12-7-18(13-3-5-14(22)6-4-13)24-20-11-19(25-26(12)20)21(28)23-15-8-16(27(29)30)10-17(9-15)31-2/h3-11H,1-2H3,(H,23,28)
InChIKeyVSRJJGXPGLVMBD-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.01
Rot. Bonds5

About 5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 996075) has the molecular formula C21H16FN5O4 and a molecular weight of 421.39 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID996075
Molecular FormulaC21H16FN5O4
Molecular Weight421.39 g/mol
Exact Mass421.12
IUPAC Name5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C)n3n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H16FN5O4/c1-12-7-18(13-3-5-14(22)6-4-13)24-20-11-19(25-26(12)20)21(28)23-15-8-16(27(29)30)10-17(9-15)31-2/h3-11H,1-2H3,(H,23,28)
InChIKeyVSRJJGXPGLVMBD-UHFFFAOYSA-N
XLogP4.01
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 996075) is 5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C)n3n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VSRJJGXPGLVMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4/c1-12-7-18(13-3-5-14(22)6-4-13)24-20-11-19(25-26(12)20)21(28)23-15-8-16(27(29)30)10-17(9-15)31-2/h3-11H,1-2H3,(H,23,28).
What are the key properties of 5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 421.39 g/mol, XLogP of 4.01, 5 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-methoxy-5-nitrophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 996075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).