2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid

C23H19F3N6O2 — CID 175817080

IUPAC2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCN1Cc2c(n(-c3ccc(C(F)(F)F)cc3)c3ccc(C(=O)O)cc23)N1C1(c2ncn[nH]2)CC1
InChIInChI=1S/C23H19F3N6O2/c1-30-11-17-16-10-13(20(33)34)2-7-18(16)31(15-5-3-14(4-6-15)23(24,25)26)19(17)32(30)22(8-9-22)21-27-12-28-29-21/h2-7,10,12H,8-9,11H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyCMBAALXEWUGYFK-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.32
Rot. Bonds4

About 2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid

2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 175817080) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID175817080
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCN1Cc2c(n(-c3ccc(C(F)(F)F)cc3)c3ccc(C(=O)O)cc23)N1C1(c2ncn[nH]2)CC1
InChIInChI=1S/C23H19F3N6O2/c1-30-11-17-16-10-13(20(33)34)2-7-18(16)31(15-5-3-14(4-6-15)23(24,25)26)19(17)32(30)22(8-9-22)21-27-12-28-29-21/h2-7,10,12H,8-9,11H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyCMBAALXEWUGYFK-UHFFFAOYSA-N
XLogP4.32
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-8-(4-(trifluoromethyl)phenyl)-2,8-dihydropyrazolo[3,4-B]indole-5-carboxylic acid
CID 157037366
4-Cyclohexyl-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 168279014
2-Methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157036977
2-Methyl-4-[4-(trifluoromethyl)cyclohexyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037101
4-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[5,4-b]indole-7-carboxylic acid
CID 157037238
2-Ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037311
2-Methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037547
4-(2,2-Difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037667
2-Methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037820
2-(Cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037827
4-[(4-Methoxycyclohexyl)methyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037868
2-Propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037872

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid (CID 175817080) is 2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid is CN1Cc2c(n(-c3ccc(C(F)(F)F)cc3)c3ccc(C(=O)O)cc23)N1C1(c2ncn[nH]2)CC1.
What is the InChIKey of 2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is CMBAALXEWUGYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-30-11-17-16-10-13(20(33)34)2-7-18(16)31(15-5-3-14(4-6-15)23(24,25)26)19(17)32(30)22(8-9-22)21-27-12-28-29-21/h2-7,10,12H,8-9,11H2,1H3,(H,33,34)(H,27,28,29).
What are the key properties of 2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid?
2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 468.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 175817080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).