1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

C19H13ClF3N3S — CID 19497818

IUPAC1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCc1nn(Cc2ccccc2)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H13ClF3N3S/c1-11-17-13(19(21,22)23)9-14(15-7-8-16(20)27-15)24-18(17)26(25-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyYMSRHULJEILYAF-UHFFFAOYSA-N
MW407.85 g/mol
LogP6.19
Rot. Bonds3

About 1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (PubChem CID 19497818) has the molecular formula C19H13ClF3N3S and a molecular weight of 407.85 g/mol. Its IUPAC name is 1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
PubChem CID19497818
Molecular FormulaC19H13ClF3N3S
Molecular Weight407.85 g/mol
Exact Mass407.05
IUPAC Name1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCc1nn(Cc2ccccc2)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H13ClF3N3S/c1-11-17-13(19(21,22)23)9-14(15-7-8-16(20)27-15)24-18(17)26(25-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyYMSRHULJEILYAF-UHFFFAOYSA-N
XLogP6.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.85
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (CID 19497818) is 1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is Cc1nn(Cc2ccccc2)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The InChIKey is YMSRHULJEILYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3S/c1-11-17-13(19(21,22)23)9-14(15-7-8-16(20)27-15)24-18(17)26(25-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine has a molecular weight of 407.85 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 19497818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).