N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide

C15H21N3O2 — CID 70969018

IUPACN-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide
SMILESCCCC(NC(=O)n1[nH]c2ccccc2c1=O)C(C)C
InChIInChI=1S/C15H21N3O2/c1-4-7-12(10(2)3)16-15(20)18-14(19)11-8-5-6-9-13(11)17-18/h5-6,8-10,12,17H,4,7H2,1-3H3,(H,16,20)
InChIKeyRRLHYPGJJIHSHO-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.71
Rot. Bonds4

About N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide

N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide (PubChem CID 70969018) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide
PubChem CID70969018
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide
SMILESCCCC(NC(=O)n1[nH]c2ccccc2c1=O)C(C)C
InChIInChI=1S/C15H21N3O2/c1-4-7-12(10(2)3)16-15(20)18-14(19)11-8-5-6-9-13(11)17-18/h5-6,8-10,12,17H,4,7H2,1-3H3,(H,16,20)
InChIKeyRRLHYPGJJIHSHO-UHFFFAOYSA-N
XLogP2.71
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide?
The IUPAC name of N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide (CID 70969018) is N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide.
What is the SMILES notation for N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide?
The canonical SMILES for N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide is CCCC(NC(=O)n1[nH]c2ccccc2c1=O)C(C)C.
What is the InChIKey of N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide?
The InChIKey is RRLHYPGJJIHSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-7-12(10(2)3)16-15(20)18-14(19)11-8-5-6-9-13(11)17-18/h5-6,8-10,12,17H,4,7H2,1-3H3,(H,16,20).
What are the key properties of N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide?
N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide is sourced from PubChem (CID 70969018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).