methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate

C16H18N2O4 — CID 2884106

IUPACmethyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
SMILESCOC(=O)C1(O)C2CCCCC2=NN1C(=O)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-22-15(20)16(21)12-9-5-6-10-13(12)17-18(16)14(19)11-7-3-2-4-8-11/h2-4,7-8,12,21H,5-6,9-10H2,1H3
InChIKeyLDQFKUGPPHCACO-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.55
Rot. Bonds2

About methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate

methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate (PubChem CID 2884106) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
PubChem CID2884106
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
SMILESCOC(=O)C1(O)C2CCCCC2=NN1C(=O)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-22-15(20)16(21)12-9-5-6-10-13(12)17-18(16)14(19)11-7-3-2-4-8-11/h2-4,7-8,12,21H,5-6,9-10H2,1H3
InChIKeyLDQFKUGPPHCACO-UHFFFAOYSA-N
XLogP1.55
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367082
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367083
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methoxyphenyl)methanone
CID 829921
methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate
CID 804576
methyl 2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate
CID 3110644
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methylphenyl)methanone
CID 797530
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 7117568
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 7117564
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone
CID 1111751
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 784657
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone
CID 784689
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1079197

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
The IUPAC name of methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate (CID 2884106) is methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
The canonical SMILES for methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate is COC(=O)C1(O)C2CCCCC2=NN1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
The InChIKey is LDQFKUGPPHCACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-15(20)16(21)12-9-5-6-10-13(12)17-18(16)14(19)11-7-3-2-4-8-11/h2-4,7-8,12,21H,5-6,9-10H2,1H3.
What are the key properties of methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate is sourced from PubChem (CID 2884106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).