methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate

C20H14N4O4 — CID 29091282

IUPACmethyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C20H14N4O4/c1-28-20(25)18-11-17(14-8-5-9-15(10-14)24(26)27)22-19-16(12-21-23(18)19)13-6-3-2-4-7-13/h2-12H,1H3
InChIKeyWMUKZJWACIXOJH-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.76
Rot. Bonds4

About methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 29091282) has the molecular formula C20H14N4O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID29091282
Molecular FormulaC20H14N4O4
Molecular Weight374.36 g/mol
Exact Mass374.10
IUPAC Namemethyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C20H14N4O4/c1-28-20(25)18-11-17(14-8-5-9-15(10-14)24(26)27)22-19-16(12-21-23(18)19)13-6-3-2-4-7-13/h2-12H,1H3
InChIKeyWMUKZJWACIXOJH-UHFFFAOYSA-N
XLogP3.76
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
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'}

Analyze methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 29091398
methyl 5-(4-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916264
methyl 5-(1,3-dimethylpyrazol-4-yl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916100
methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 19916129
methyl 3-bromo-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916288
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 3829290
methyl 3-chloro-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 44822346
1,3-dinitrobenzene;methyl benzoate
CID 174443884
3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 113433503
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
CID 23030228
methyl 3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916146

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 29091282) is methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccccc3)cnn12.
What is the InChIKey of methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is WMUKZJWACIXOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4/c1-28-20(25)18-11-17(14-8-5-9-15(10-14)24(26)27)22-19-16(12-21-23(18)19)13-6-3-2-4-7-13/h2-12H,1H3.
What are the key properties of methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 29091282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).