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2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid

C19H20F3N3O2 — CID 157037820

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(CC3CCC(C(F)(F)F)CC3)c2n1
InChIInChI=1S/C19H20F3N3O2/c1-24-10-15-14-8-12(18(26)27)4-7-16(14)25(17(15)23-24)9-11-2-5-13(6-3-11)19(20,21)22/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,26,27)
InChIKeyYNFPGSWASZCWJR-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.59
Rot. Bonds3

About 2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid

2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037820) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037820
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Name2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(CC3CCC(C(F)(F)F)CC3)c2n1
InChIInChI=1S/C19H20F3N3O2/c1-24-10-15-14-8-12(18(26)27)4-7-16(14)25(17(15)23-24)9-11-2-5-13(6-3-11)19(20,21)22/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,26,27)
InChIKeyYNFPGSWASZCWJR-UHFFFAOYSA-N
XLogP4.59
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037820) is 2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid is Cn1cc2c3cc(C(=O)O)ccc3n(CC3CCC(C(F)(F)F)CC3)c2n1.
What is the InChIKey of 2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is YNFPGSWASZCWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-24-10-15-14-8-12(18(26)27)4-7-16(14)25(17(15)23-24)9-11-2-5-13(6-3-11)19(20,21)22/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,26,27).
What are the key properties of 2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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