1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

C21H19ClF3N5 — CID 29096413

IUPAC1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCCn1ncc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(Cl)cc4)c3n2)c1C
InChIInChI=1S/C21H19ClF3N5/c1-4-29-13(3)16(10-26-29)18-9-17(21(23,24)25)19-12(2)28-30(20(19)27-18)11-14-5-7-15(22)8-6-14/h5-10H,4,11H2,1-3H3
InChIKeyJUDNSRDLWADVCL-UHFFFAOYSA-N
MW433.87 g/mol
LogP5.65
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (PubChem CID 29096413) has the molecular formula C21H19ClF3N5 and a molecular weight of 433.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
PubChem CID29096413
Molecular FormulaC21H19ClF3N5
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCCn1ncc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(Cl)cc4)c3n2)c1C
InChIInChI=1S/C21H19ClF3N5/c1-4-29-13(3)16(10-26-29)18-9-17(21(23,24)25)19-12(2)28-30(20(19)27-18)11-14-5-7-15(22)8-6-14/h5-10H,4,11H2,1-3H3
InChIKeyJUDNSRDLWADVCL-UHFFFAOYSA-N
XLogP5.65
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (CID 29096413) is 1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is CCn1ncc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(Cl)cc4)c3n2)c1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The InChIKey is JUDNSRDLWADVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5/c1-4-29-13(3)16(10-26-29)18-9-17(21(23,24)25)19-12(2)28-30(20(19)27-18)11-14-5-7-15(22)8-6-14/h5-10H,4,11H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine has a molecular weight of 433.87 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 29096413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).