1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine

C15H13N5O4 — CID 5050034

IUPAC1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine
SMILESCc1cc(C)c2c(C)nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2n1
InChIInChI=1S/C15H13N5O4/c1-8-6-9(2)16-15-14(8)10(3)17-18(15)12-5-4-11(19(21)22)7-13(12)20(23)24/h4-7H,1-3H3
InChIKeyMZFBDARXFMKULB-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.16
Rot. Bonds3

About 1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine

1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine (PubChem CID 5050034) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine
PubChem CID5050034
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC Name1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine
SMILESCc1cc(C)c2c(C)nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2n1
InChIInChI=1S/C15H13N5O4/c1-8-6-9(2)16-15-14(8)10(3)17-18(15)12-5-4-11(19(21)22)7-13(12)20(23)24/h4-7H,1-3H3
InChIKeyMZFBDARXFMKULB-UHFFFAOYSA-N
XLogP3.16
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine?
The IUPAC name of 1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine (CID 5050034) is 1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine is Cc1cc(C)c2c(C)nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2n1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine?
The InChIKey is MZFBDARXFMKULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c1-8-6-9(2)16-15-14(8)10(3)17-18(15)12-5-4-11(19(21)22)7-13(12)20(23)24/h4-7H,1-3H3.
What are the key properties of 1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine?
1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine has a molecular weight of 327.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 5050034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).