(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one

C9H10N2O2 — CID 13303059

IUPAC(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CC/C(=C\O)C2=O
InChIInChI=1S/C9H10N2O2/c1-11-8-3-2-6(5-12)9(13)7(8)4-10-11/h4-5,12H,2-3H2,1H3/b6-5+
InChIKeyLMBRQOLJOSJKNC-AATRIKPKSA-N
MW178.19 g/mol
LogP0.99
Rot. Bonds

About (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one

(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one (PubChem CID 13303059) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one
PubChem CID13303059
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CC/C(=C\O)C2=O
InChIInChI=1S/C9H10N2O2/c1-11-8-3-2-6(5-12)9(13)7(8)4-10-11/h4-5,12H,2-3H2,1H3/b6-5+
InChIKeyLMBRQOLJOSJKNC-AATRIKPKSA-N
XLogP0.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Hydroxyethyl)-3-Methyl-6,7-Dihydro-5~{h}-Indazol-4-One
CID 660882
1-Methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 2765796
2-(cyclopropanecarbonyl)-6,7-dihydro-5H-indazol-4-one
CID 166632413
1-(cyclopropanecarbonyl)-6,7-dihydro-5H-indazol-4-one
CID 166632542
1-(1,3-Dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluoro-1,3-butanedione
CID 11345326
1-(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyridin-3-yl)ethanone
CID 14435009
5-Dipropylamino-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyridine-3-carbaldehyde
CID 11694483
1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
CID 17024719
1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4-difluorobutane-1,3-dione
CID 17024805
1,3-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 14126679
1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 19371779
2-Methyl-2,5,6,7-tetrahydro-4H-indazol-4-one
CID 24853638

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The IUPAC name of (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one (CID 13303059) is (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one.
What is the SMILES notation for (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The canonical SMILES for (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one is Cn1ncc2c1CC/C(=C\O)C2=O.
What is the InChIKey of (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The InChIKey is LMBRQOLJOSJKNC-AATRIKPKSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-11-8-3-2-6(5-12)9(13)7(8)4-10-11/h4-5,12H,2-3H2,1H3/b6-5+.
What are the key properties of (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one?
(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one has a molecular weight of 178.19 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 13303059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).