(3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one

C14H16N2O — CID 95562569

IUPAC(3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one
SMILESC[C@@]12CCCCC1=NN(c1ccccc1)C2=O
InChIInChI=1S/C14H16N2O/c1-14-10-6-5-9-12(14)15-16(13(14)17)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3/t14-/m1/s1
InChIKeyWGUHAEFYDBOPEH-CQSZACIVSA-N
MW228.30 g/mol
LogP2.97
Rot. Bonds1

About (3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one

(3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one (PubChem CID 95562569) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is (3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one.

Molecular Properties

Compound Name(3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one
PubChem CID95562569
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name(3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one
SMILESC[C@@]12CCCCC1=NN(c1ccccc1)C2=O
InChIInChI=1S/C14H16N2O/c1-14-10-6-5-9-12(14)15-16(13(14)17)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3/t14-/m1/s1
InChIKeyWGUHAEFYDBOPEH-CQSZACIVSA-N
XLogP2.97
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
CID 118538517
4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 118538366
ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate
CID 71601612
5-(dimethylamino)-4,4-dihydroxy-2-phenylpyrazol-3-one
CID 15413209
CID 1294556
CID 1294556
4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one
CID 118537920
5-amino-4-(1-methylazepan-2-ylidene)-2-phenylpyrazol-3-one
CID 3556142

Frequently Asked Questions

What is the IUPAC name of (3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one?
The IUPAC name of (3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one (CID 95562569) is (3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one.
What is the SMILES notation for (3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one?
The canonical SMILES for (3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one is C[C@@]12CCCCC1=NN(c1ccccc1)C2=O.
What is the InChIKey of (3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one?
The InChIKey is WGUHAEFYDBOPEH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14-10-6-5-9-12(14)15-16(13(14)17)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3/t14-/m1/s1.
What are the key properties of (3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one?
(3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one has a molecular weight of 228.30 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one is sourced from PubChem (CID 95562569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).