ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate

C18H16F3N5O3 — CID 4605182

IUPACethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)C(C#N)=C(N)Nc2n[nH]c(-c3ccc(OC)cc3)c21
InChIInChI=1S/C18H16F3N5O3/c1-3-29-16(27)17(18(19,20)21)11(8-22)14(23)24-15-12(17)13(25-26-15)9-4-6-10(28-2)7-5-9/h4-7H,3,23H2,1-2H3,(H2,24,25,26)
InChIKeyLBCYUKQSRXSKKW-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.57
Rot. Bonds4

About ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate

ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 4605182) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID4605182
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Nameethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)C(C#N)=C(N)Nc2n[nH]c(-c3ccc(OC)cc3)c21
InChIInChI=1S/C18H16F3N5O3/c1-3-29-16(27)17(18(19,20)21)11(8-22)14(23)24-15-12(17)13(25-26-15)9-4-6-10(28-2)7-5-9/h4-7H,3,23H2,1-2H3,(H2,24,25,26)
InChIKeyLBCYUKQSRXSKKW-UHFFFAOYSA-N
XLogP2.57
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate (CID 4605182) is ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)C1(C(F)(F)F)C(C#N)=C(N)Nc2n[nH]c(-c3ccc(OC)cc3)c21.
What is the InChIKey of ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is LBCYUKQSRXSKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-3-29-16(27)17(18(19,20)21)11(8-22)14(23)24-15-12(17)13(25-26-15)9-4-6-10(28-2)7-5-9/h4-7H,3,23H2,1-2H3,(H2,24,25,26).
What are the key properties of ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 4605182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).