1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile

C20H13F4N5O — CID 156735505

IUPAC1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile
SMILESN#Cc1nn(-c2ccnc(Cc3cc(F)cc(C(F)(F)F)c3)c2)c2c1C(=O)NCC2
InChIInChI=1S/C20H13F4N5O/c21-13-6-11(5-12(8-13)20(22,23)24)7-14-9-15(1-3-26-14)29-17-2-4-27-19(30)18(17)16(10-25)28-29/h1,3,5-6,8-9H,2,4,7H2,(H,27,30)
InChIKeyVASPOWVEYLDGSO-UHFFFAOYSA-N
MW415.35 g/mol
LogP3.17
Rot. Bonds3

About 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile

1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile (PubChem CID 156735505) has the molecular formula C20H13F4N5O and a molecular weight of 415.35 g/mol. Its IUPAC name is 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile
PubChem CID156735505
Molecular FormulaC20H13F4N5O
Molecular Weight415.35 g/mol
Exact Mass415.11
IUPAC Name1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile
SMILESN#Cc1nn(-c2ccnc(Cc3cc(F)cc(C(F)(F)F)c3)c2)c2c1C(=O)NCC2
InChIInChI=1S/C20H13F4N5O/c21-13-6-11(5-12(8-13)20(22,23)24)7-14-9-15(1-3-26-14)29-17-2-4-27-19(30)18(17)16(10-25)28-29/h1,3,5-6,8-9H,2,4,7H2,(H,27,30)
InChIKeyVASPOWVEYLDGSO-UHFFFAOYSA-N
XLogP3.17
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile?
The IUPAC name of 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile (CID 156735505) is 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile is N#Cc1nn(-c2ccnc(Cc3cc(F)cc(C(F)(F)F)c3)c2)c2c1C(=O)NCC2.
What is the InChIKey of 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile?
The InChIKey is VASPOWVEYLDGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O/c21-13-6-11(5-12(8-13)20(22,23)24)7-14-9-15(1-3-26-14)29-17-2-4-27-19(30)18(17)16(10-25)28-29/h1,3,5-6,8-9H,2,4,7H2,(H,27,30).
What are the key properties of 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile?
1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile has a molecular weight of 415.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 156735505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).