2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine

C13H12N6O2 — CID 134099805

IUPAC2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCc1ccc(-c2nn3c(N)cc(N)nc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N6O2/c1-7-2-4-8(5-3-7)11-12(19(20)21)13-16-9(14)6-10(15)18(13)17-11/h2-6H,15H2,1H3,(H2,14,16)
InChIKeyMDCSTOWOFRQZRB-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.78
Rot. Bonds2

About 2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine

2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 134099805) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID134099805
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCc1ccc(-c2nn3c(N)cc(N)nc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N6O2/c1-7-2-4-8(5-3-7)11-12(19(20)21)13-16-9(14)6-10(15)18(13)17-11/h2-6H,15H2,1H3,(H2,14,16)
InChIKeyMDCSTOWOFRQZRB-UHFFFAOYSA-N
XLogP1.78
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
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 2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 134099805) is 2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine is Cc1ccc(-c2nn3c(N)cc(N)nc3c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is MDCSTOWOFRQZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-7-2-4-8(5-3-7)11-12(19(20)21)13-16-9(14)6-10(15)18(13)17-11/h2-6H,15H2,1H3,(H2,14,16).
What are the key properties of 2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine?
2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 284.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-nitropyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 134099805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).