6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid

C16H15F3N2O4 — CID 153325694

IUPAC6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)c3c2CC(C)OC3)ccc1OC(F)(F)F
InChIInChI=1S/C16H15F3N2O4/c1-8-5-10(3-4-13(8)25-16(17,18)19)21-12-6-9(2)24-7-11(12)14(20-21)15(22)23/h3-5,9H,6-7H2,1-2H3,(H,22,23)
InChIKeyWJLQKQUUTGHVLX-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.24
Rot. Bonds3

About 6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid

6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid (PubChem CID 153325694) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is 6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
PubChem CID153325694
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Name6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)c3c2CC(C)OC3)ccc1OC(F)(F)F
InChIInChI=1S/C16H15F3N2O4/c1-8-5-10(3-4-13(8)25-16(17,18)19)21-12-6-9(2)24-7-11(12)14(20-21)15(22)23/h3-5,9H,6-7H2,1-2H3,(H,22,23)
InChIKeyWJLQKQUUTGHVLX-UHFFFAOYSA-N
XLogP3.24
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592491
1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(6-methyl-3-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
CID 151594253
1-(4-fluoro-3-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 62812686
N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
CID 153325696
1-(3-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 16777598
(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592470
1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
CID 61470330
1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771372
(6R)-3-(2,6-dimethyl-4-pyridinyl)-1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592334
(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592495
1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 63333802
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid (CID 153325694) is 6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid is Cc1cc(-n2nc(C(=O)O)c3c2CC(C)OC3)ccc1OC(F)(F)F.
What is the InChIKey of 6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
The InChIKey is WJLQKQUUTGHVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-8-5-10(3-4-13(8)25-16(17,18)19)21-12-6-9(2)24-7-11(12)14(20-21)15(22)23/h3-5,9H,6-7H2,1-2H3,(H,22,23).
What are the key properties of 6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid is sourced from PubChem (CID 153325694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).