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

C14H9ClN4O4 — CID 29091398

IUPACmethyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(Cl)cnn12
InChIInChI=1S/C14H9ClN4O4/c1-23-14(20)12-6-11(17-13-10(15)7-16-18(12)13)8-3-2-4-9(5-8)19(21)22/h2-7H,1H3
InChIKeyJWZCOPICDYGKLQ-UHFFFAOYSA-N
MW332.70 g/mol
LogP2.74
Rot. Bonds3

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

methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 29091398) has the molecular formula C14H9ClN4O4 and a molecular weight of 332.70 g/mol. Its IUPAC name is methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID29091398
Molecular FormulaC14H9ClN4O4
Molecular Weight332.70 g/mol
Exact Mass332.03
IUPAC Namemethyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(Cl)cnn12
InChIInChI=1S/C14H9ClN4O4/c1-23-14(20)12-6-11(17-13-10(15)7-16-18(12)13)8-3-2-4-9(5-8)19(21)22/h2-7H,1H3
InChIKeyJWZCOPICDYGKLQ-UHFFFAOYSA-N
XLogP2.74
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 52.74
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'}

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Related Compounds

methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 29091282
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 5-(4-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916264
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 5-(3-nitrophenoxy)pyridine-2-carboxylate
CID 58968821
3,5-dichloro-2-methoxy-6-(3-nitrophenyl)pyridine
CID 121014556
methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 16735808
methyl 5-(1,3-dimethylpyrazol-4-yl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916100
1,3-dinitrobenzene;methyl benzoate
CID 174443884
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 5-(3,4-dichlorophenyl)-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4770358

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 29091398) is methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(Cl)cnn12.
What is the InChIKey of methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is JWZCOPICDYGKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O4/c1-23-14(20)12-6-11(17-13-10(15)7-16-18(12)13)8-3-2-4-9(5-8)19(21)22/h2-7H,1H3.
What are the key properties of methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 332.70 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 29091398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).