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

C20H16F3N3O2 — CID 157037872

IUPAC2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCCCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C20H16F3N3O2/c1-2-9-25-11-16-15-10-12(19(27)28)3-8-17(15)26(18(16)24-25)14-6-4-13(5-7-14)20(21,22)23/h3-8,10-11H,2,9H2,1H3,(H,27,28)
InChIKeyYFIYEQSHRZSGRL-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.11
Rot. Bonds4

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

2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037872) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037872
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCCCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C20H16F3N3O2/c1-2-9-25-11-16-15-10-12(19(27)28)3-8-17(15)26(18(16)24-25)14-6-4-13(5-7-14)20(21,22)23/h3-8,10-11H,2,9H2,1H3,(H,27,28)
InChIKeyYFIYEQSHRZSGRL-UHFFFAOYSA-N
XLogP5.11
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037872) is 2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is CCCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is YFIYEQSHRZSGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-2-9-25-11-16-15-10-12(19(27)28)3-8-17(15)26(18(16)24-25)14-6-4-13(5-7-14)20(21,22)23/h3-8,10-11H,2,9H2,1H3,(H,27,28).
What are the key properties of 2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 387.36 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).