1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide

C21H34N4O2 — CID 71562784

IUPAC1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide
SMILESCCCCCn1cc(C(=O)NC(C)CCC(C)C)c(=O)c2c(C)nn(C)c21
InChIInChI=1S/C21H34N4O2/c1-7-8-9-12-25-13-17(20(27)22-15(4)11-10-14(2)3)19(26)18-16(5)23-24(6)21(18)25/h13-15H,7-12H2,1-6H3,(H,22,27)
InChIKeyXXPWCWGFJLGBFN-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.79
Rot. Bonds9

About 1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide

1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 71562784) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide
PubChem CID71562784
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide
SMILESCCCCCn1cc(C(=O)NC(C)CCC(C)C)c(=O)c2c(C)nn(C)c21
InChIInChI=1S/C21H34N4O2/c1-7-8-9-12-25-13-17(20(27)22-15(4)11-10-14(2)3)19(26)18-16(5)23-24(6)21(18)25/h13-15H,7-12H2,1-6H3,(H,22,27)
InChIKeyXXPWCWGFJLGBFN-UHFFFAOYSA-N
XLogP3.79
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide?
The IUPAC name of 1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide (CID 71562784) is 1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide is CCCCCn1cc(C(=O)NC(C)CCC(C)C)c(=O)c2c(C)nn(C)c21.
What is the InChIKey of 1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide?
The InChIKey is XXPWCWGFJLGBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-7-8-9-12-25-13-17(20(27)22-15(4)11-10-14(2)3)19(26)18-16(5)23-24(6)21(18)25/h13-15H,7-12H2,1-6H3,(H,22,27).
What are the key properties of 1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide?
1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-(5-methylhexan-2-yl)-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 71562784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).