4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile

C16H11F3N4O — CID 75399254

IUPAC4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1Cn1nc(C(F)(F)F)c2cnccc21
InChIInChI=1S/C16H11F3N4O/c1-24-14-3-2-10(7-20)6-11(14)9-23-13-4-5-21-8-12(13)15(22-23)16(17,18)19/h2-6,8H,9H2,1H3
InChIKeyLMAUCYLWGKGYIW-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.38
Rot. Bonds3

About 4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile

4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 75399254) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is 4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
PubChem CID75399254
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1Cn1nc(C(F)(F)F)c2cnccc21
InChIInChI=1S/C16H11F3N4O/c1-24-14-3-2-10(7-20)6-11(14)9-23-13-4-5-21-8-12(13)15(22-23)16(17,18)19/h2-6,8H,9H2,1H3
InChIKeyLMAUCYLWGKGYIW-UHFFFAOYSA-N
XLogP3.38
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 146081339
1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 138998138
4-methoxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzonitrile
CID 114955600
4-methoxy-3-(triazol-1-ylmethyl)benzonitrile
CID 91649200
4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile
CID 114699786
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 151912246
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
CID 115750662
3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile
CID 86797437
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
CID 107271960

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile (CID 75399254) is 4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile is COc1ccc(C#N)cc1Cn1nc(C(F)(F)F)c2cnccc21.
What is the InChIKey of 4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is LMAUCYLWGKGYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O/c1-24-14-3-2-10(7-20)6-11(14)9-23-13-4-5-21-8-12(13)15(22-23)16(17,18)19/h2-6,8H,9H2,1H3.
What are the key properties of 4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 332.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 75399254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).