2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid

C16H10F3N5O2 — CID 157037224

IUPAC2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3cnc(C(F)(F)F)nc3)c2n1
InChIInChI=1S/C16H10F3N5O2/c1-23-7-11-10-4-8(14(25)26)2-3-12(10)24(13(11)22-23)9-5-20-15(21-6-9)16(17,18)19/h2-7H,1H3,(H,25,26)
InChIKeyVYGJXMPFOXEIEZ-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.02
Rot. Bonds2

About 2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid

2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037224) has the molecular formula C16H10F3N5O2 and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037224
Molecular FormulaC16H10F3N5O2
Molecular Weight361.28 g/mol
Exact Mass361.08
IUPAC Name2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3cnc(C(F)(F)F)nc3)c2n1
InChIInChI=1S/C16H10F3N5O2/c1-23-7-11-10-4-8(14(25)26)2-3-12(10)24(13(11)22-23)9-5-20-15(21-6-9)16(17,18)19/h2-7H,1H3,(H,25,26)
InChIKeyVYGJXMPFOXEIEZ-UHFFFAOYSA-N
XLogP3.02
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037917
4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 175991037
4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 175991093
2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037013
4-(3-methoxyphenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037563
2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037380
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037365
2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037235
[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]methanone
CID 157037723
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838335

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037224) is 2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid is Cn1cc2c3cc(C(=O)O)ccc3n(-c3cnc(C(F)(F)F)nc3)c2n1.
What is the InChIKey of 2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is VYGJXMPFOXEIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O2/c1-23-7-11-10-4-8(14(25)26)2-3-12(10)24(13(11)22-23)9-5-20-15(21-6-9)16(17,18)19/h2-7H,1H3,(H,25,26).
What are the key properties of 2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid?
2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 361.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).