N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide

C26H30N6O3 — CID 165162114

IUPACN-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
SMILESCC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2-n2cccn2)[n+]1[O-]
InChIInChI=1S/C26H30N6O3/c1-17(2)22-6-4-7-23(32(22)35)25(33)28-21-14-18-16-31(19-8-10-26(3,34)11-9-19)29-20(18)15-24(21)30-13-5-12-27-30/h4-7,12-17,19,34H,8-11H2,1-3H3,(H,28,33)
InChIKeyANPPOYZSEDXYIW-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.10
Rot. Bonds5

About N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide

N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (PubChem CID 165162114) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
PubChem CID165162114
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC NameN-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
SMILESCC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2-n2cccn2)[n+]1[O-]
InChIInChI=1S/C26H30N6O3/c1-17(2)22-6-4-7-23(32(22)35)25(33)28-21-14-18-16-31(19-8-10-26(3,34)11-9-19)29-20(18)15-24(21)30-13-5-12-27-30/h4-7,12-17,19,34H,8-11H2,1-3H3,(H,28,33)
InChIKeyANPPOYZSEDXYIW-UHFFFAOYSA-N
XLogP4.10
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-(2-hydroxypropan-2-yl)-2-[(2-methylpyrazol-3-yl)methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162675892
5-methyl-N-[2-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 11341091
5-methyl-2-propan-2-yl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 22978099
4-[(4-Hydroxy-4-methylcyclohexyl)amino]-6-(2-methylpyrazol-3-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68358743
US9951086, Example 35
CID 118173103
US9951086, Example 34
CID 118173141
US9951086, Example 110
CID 118182572
US9951086, Example 79
CID 118172856
US9951086, Example 205
CID 118172889
US9951086, Example 204
CID 118172900
US9951086, Example 203
CID 118172940
US9951086, Example 86
CID 118173132

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (CID 165162114) is N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is CC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2-n2cccn2)[n+]1[O-].
What is the InChIKey of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The InChIKey is ANPPOYZSEDXYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-17(2)22-6-4-7-23(32(22)35)25(33)28-21-14-18-16-31(19-8-10-26(3,34)11-9-19)29-20(18)15-24(21)30-13-5-12-27-30/h4-7,12-17,19,34H,8-11H2,1-3H3,(H,28,33).
What are the key properties of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).