1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde

C18H18N6O2 — CID 101465504

IUPAC1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde
SMILESCc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2n1cc(C=O)nn1
InChIInChI=1S/C18H18N6O2/c1-11-15-13(26)8-18(2,3)17(23-9-12(10-25)20-22-23)16(15)24(21-11)14-6-4-5-7-19-14/h4-7,9-10,17H,8H2,1-3H3
InChIKeySESCOCXBVMYYEU-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.18
Rot. Bonds3

About 1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde

1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde (PubChem CID 101465504) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde
PubChem CID101465504
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde
SMILESCc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2n1cc(C=O)nn1
InChIInChI=1S/C18H18N6O2/c1-11-15-13(26)8-18(2,3)17(23-9-12(10-25)20-22-23)16(15)24(21-11)14-6-4-5-7-19-14/h4-7,9-10,17H,8H2,1-3H3
InChIKeySESCOCXBVMYYEU-UHFFFAOYSA-N
XLogP2.18
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one
CID 162668581
3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
CID 22732861
7-bromo-3,6,6-trimethyl-1-(5-nitro-2-pyridinyl)-5,7-dihydroindazol-4-one
CID 162652072
N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide
CID 162643658
7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
CID 5121882
3',6',6'-trimethyl-3-phenyl-1'-pyridin-2-ylspiro[3-azabicyclo[3.1.0]hexane-6,5'-7H-indazole]-2,4,4'-trione
CID 155979757
(6S)-6-(furan-2-yl)-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
CID 675383
1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675317
(5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one
CID 5293385
dimethyl 3,6,6-trimethyl-4-oxo-1-pyridin-2-ylspiro[7H-indazole-5,5'-pyrazole]-3',4'-dicarboxylate
CID 155979760
3,5-dimethyl-1-pyridin-2-ylpyrazole-4-thiol
CID 97179619
3-methyl-1-pyridin-2-yl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 135848098

Frequently Asked Questions

What is the IUPAC name of 1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde?
The IUPAC name of 1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde (CID 101465504) is 1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde is Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2n1cc(C=O)nn1.
What is the InChIKey of 1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde?
The InChIKey is SESCOCXBVMYYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-11-15-13(26)8-18(2,3)17(23-9-12(10-25)20-22-23)16(15)24(21-11)14-6-4-5-7-19-14/h4-7,9-10,17H,8H2,1-3H3.
What are the key properties of 1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde?
1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde has a molecular weight of 350.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 101465504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).