4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

C17H14ClF3N4 — CID 135583949

IUPAC4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCCCC1=C(C#N)C(c2cccc(C(F)(F)F)c2Cl)c2cn[nH]c2N1
InChIInChI=1S/C17H14ClF3N4/c1-2-4-13-10(7-22)14(11-8-23-25-16(11)24-13)9-5-3-6-12(15(9)18)17(19,20)21/h3,5-6,8,14H,2,4H2,1H3,(H2,23,24,25)
InChIKeyRWTQTWHWZPVAEU-UHFFFAOYSA-N
MW366.77 g/mol
LogP5.22
Rot. Bonds3

About 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135583949) has the molecular formula C17H14ClF3N4 and a molecular weight of 366.77 g/mol. Its IUPAC name is 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135583949
Molecular FormulaC17H14ClF3N4
Molecular Weight366.77 g/mol
Exact Mass366.09
IUPAC Name4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCCCC1=C(C#N)C(c2cccc(C(F)(F)F)c2Cl)c2cn[nH]c2N1
InChIInChI=1S/C17H14ClF3N4/c1-2-4-13-10(7-22)14(11-8-23-25-16(11)24-13)9-5-3-6-12(15(9)18)17(19,20)21/h3,5-6,8,14H,2,4H2,1H3,(H2,23,24,25)
InChIKeyRWTQTWHWZPVAEU-UHFFFAOYSA-N
XLogP5.22
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.77
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 135583949) is 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is CCCC1=C(C#N)C(c2cccc(C(F)(F)F)c2Cl)c2cn[nH]c2N1.
What is the InChIKey of 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is RWTQTWHWZPVAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4/c1-2-4-13-10(7-22)14(11-8-23-25-16(11)24-13)9-5-3-6-12(15(9)18)17(19,20)21/h3,5-6,8,14H,2,4H2,1H3,(H2,23,24,25).
What are the key properties of 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 366.77 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135583949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).