[3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone

C21H19FN2O — CID 576876

IUPAC[3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc3c(c2-c2cccc(F)c2)CCCC3)c1
InChIInChI=1S/C21H19FN2O/c1-14-6-4-8-16(12-14)21(25)24-20(15-7-5-9-17(22)13-15)18-10-2-3-11-19(18)23-24/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyBMGZYTDYGREOBF-UHFFFAOYSA-N
MW334.39 g/mol
LogP4.56
Rot. Bonds2

About [3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone

[3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone (PubChem CID 576876) has the molecular formula C21H19FN2O and a molecular weight of 334.39 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone
PubChem CID576876
Molecular FormulaC21H19FN2O
Molecular Weight334.39 g/mol
Exact Mass334.15
IUPAC Name[3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc3c(c2-c2cccc(F)c2)CCCC3)c1
InChIInChI=1S/C21H19FN2O/c1-14-6-4-8-16(12-14)21(25)24-20(15-7-5-9-17(22)13-15)18-10-2-3-11-19(18)23-24/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyBMGZYTDYGREOBF-UHFFFAOYSA-N
XLogP4.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-(2-phenylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide
CID 24826946
N-[3,5-dimethyl-1-(3-methylbenzyl)-1H-pyrazol-4-yl]-4-fluorobenzamide
CID 1509168
1-(3-Methylbenzoyl)-1H-indazole-3-carbonitrile
CID 71818549
1-(3-Methylbenzoyl)-N-phenyl-1H-indazole-3-carboxamide
CID 56676775
phenyl-(2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 155519291
1-Benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 749826
1-Benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one
CID 788456
(3,5-Dimethylpyrazol-1-yl)-(3-methylphenyl)methanone
CID 910374
(4,5-difluoro-2-methylphenyl)(3,5-dimethyl-1H-pyrazol-1-yl)methanone
CID 1152755
3,5-Dimethylpyrazolyl 2-naphthyl ketone
CID 3332652
1-(3-Fluorobenzoyl)-N-phenyl-1H-indazole-3-carboxamide
CID 56659687
1-(4-Fluorobenzoyl)-N-phenyl-1H-indazole-3-carboxamide
CID 56659688

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone?
The IUPAC name of [3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone (CID 576876) is [3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)n2nc3c(c2-c2cccc(F)c2)CCCC3)c1.
What is the InChIKey of [3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone?
The InChIKey is BMGZYTDYGREOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O/c1-14-6-4-8-16(12-14)21(25)24-20(15-7-5-9-17(22)13-15)18-10-2-3-11-19(18)23-24/h4-9,12-13H,2-3,10-11H2,1H3.
What are the key properties of [3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone?
[3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone has a molecular weight of 334.39 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 576876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).