sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate

C18H11F3N3NaO2 — CID 157037365

IUPACsodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
SMILESCn1cc2c3cc(C(=O)[O-])ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.[Na+]
InChIInChI=1S/C18H12F3N3O2.Na/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)12-5-3-11(4-6-12)18(19,20)21;/h2-9H,1H3,(H,25,26);/q;+1/p-1
InChIKeyOYRFDHMMTPSDLN-UHFFFAOYSA-M
MW381.29 g/mol
LogP-0.10
Rot. Bonds2

About sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate

sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate (PubChem CID 157037365) has the molecular formula C18H11F3N3NaO2 and a molecular weight of 381.29 g/mol. Its IUPAC name is sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate.

Molecular Properties

Compound Namesodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
PubChem CID157037365
Molecular FormulaC18H11F3N3NaO2
Molecular Weight381.29 g/mol
Exact Mass381.07
IUPAC Namesodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
SMILESCn1cc2c3cc(C(=O)[O-])ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.[Na+]
InChIInChI=1S/C18H12F3N3O2.Na/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)12-5-3-11(4-6-12)18(19,20)21;/h2-9H,1H3,(H,25,26);/q;+1/p-1
InChIKeyOYRFDHMMTPSDLN-UHFFFAOYSA-M
XLogP-0.10
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate?
The IUPAC name of sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate (CID 157037365) is sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate.
What is the SMILES notation for sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate?
The canonical SMILES for sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate is Cn1cc2c3cc(C(=O)[O-])ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.[Na+].
What is the InChIKey of sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate?
The InChIKey is OYRFDHMMTPSDLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12F3N3O2.Na/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)12-5-3-11(4-6-12)18(19,20)21;/h2-9H,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate?
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate has a molecular weight of 381.29 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate is sourced from PubChem (CID 157037365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).