3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

C19H12F3N5O2 — CID 17308050

IUPAC3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(-c3ccncc3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H12F3N5O2/c1-11-17-15(19(20,21)22)10-16(12-6-8-23-9-7-12)24-18(17)26(25-11)13-2-4-14(5-3-13)27(28)29/h2-10H,1H3
InChIKeyXEKGXKCKZABDCY-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.72
Rot. Bonds3

About 3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (PubChem CID 17308050) has the molecular formula C19H12F3N5O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
PubChem CID17308050
Molecular FormulaC19H12F3N5O2
Molecular Weight399.33 g/mol
Exact Mass399.09
IUPAC Name3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(-c3ccncc3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H12F3N5O2/c1-11-17-15(19(20,21)22)10-16(12-6-8-23-9-7-12)24-18(17)26(25-11)13-2-4-14(5-3-13)27(28)29/h2-10H,1H3
InChIKeyXEKGXKCKZABDCY-UHFFFAOYSA-N
XLogP4.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (CID 17308050) is 3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(-c3ccncc3)cc(C(F)(F)F)c12.
What is the InChIKey of 3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The InChIKey is XEKGXKCKZABDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2/c1-11-17-15(19(20,21)22)10-16(12-6-8-23-9-7-12)24-18(17)26(25-11)13-2-4-14(5-3-13)27(28)29/h2-10H,1H3.
What are the key properties of 3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine has a molecular weight of 399.33 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitrophenyl)-6-pyridin-4-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 17308050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).