N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide

C26H28N6O3 — CID 165162159

IUPACN-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
SMILESCc1cccc(C(=O)Nc2cc3cn(C4CCC(O)(C5CC5)CC4)nc3cc2-n2cccn2)[n+]1[O-]
InChIInChI=1S/C26H28N6O3/c1-17-4-2-5-23(32(17)35)25(33)28-22-14-18-16-31(20-8-10-26(34,11-9-20)19-6-7-19)29-21(18)15-24(22)30-13-3-12-27-30/h2-5,12-16,19-20,34H,6-11H2,1H3,(H,28,33)
InChIKeyGBYFDRHCISLLTI-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.67
Rot. Bonds5

About N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 165162159) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID165162159
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
SMILESCc1cccc(C(=O)Nc2cc3cn(C4CCC(O)(C5CC5)CC4)nc3cc2-n2cccn2)[n+]1[O-]
InChIInChI=1S/C26H28N6O3/c1-17-4-2-5-23(32(17)35)25(33)28-22-14-18-16-31(20-8-10-26(34,11-9-20)19-6-7-19)29-21(18)15-24(22)30-13-3-12-27-30/h2-5,12-16,19-20,34H,6-11H2,1H3,(H,28,33)
InChIKeyGBYFDRHCISLLTI-UHFFFAOYSA-N
XLogP3.67
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.67
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-[7-cyclopropyl-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 147394543
US9951086, Example 33
CID 118173011
US9951086, Example 79
CID 118172856
US9951086, Example 205
CID 118172889
US9951086, Example 204
CID 118172900
US9951086, Example 86
CID 118173132
US9951086, Example 81
CID 118173133
US9951086, Example 202
CID 118173159
US9951086, Example 201
CID 118173160
US9951086, Example 107
CID 118182511
US9951086, Example 103
CID 118182649
N-[7-amino-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162642863

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide (CID 165162159) is N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide is Cc1cccc(C(=O)Nc2cc3cn(C4CCC(O)(C5CC5)CC4)nc3cc2-n2cccn2)[n+]1[O-].
What is the InChIKey of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is GBYFDRHCISLLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-17-4-2-5-23(32(17)35)25(33)28-22-14-18-16-31(20-8-10-26(34,11-9-20)19-6-7-19)29-21(18)15-24(22)30-13-3-12-27-30/h2-5,12-16,19-20,34H,6-11H2,1H3,(H,28,33).
What are the key properties of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrazol-1-ylindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).