4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile

C18H17F2N7O — CID 142547009

IUPAC4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESN#Cc1c(N2CCC3=C(C2)NNN3Cc2ccccc2C(F)F)cn[nH]c1=O
InChIInChI=1S/C18H17F2N7O/c19-17(20)12-4-2-1-3-11(12)9-27-15-5-6-26(10-14(15)23-25-27)16-8-22-24-18(28)13(16)7-21/h1-4,8,17,23,25H,5-6,9-10H2,(H,24,28)
InChIKeyLTTCUXSUINASOZ-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.53
Rot. Bonds4

About 4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile

4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 142547009) has the molecular formula C18H17F2N7O and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID142547009
Molecular FormulaC18H17F2N7O
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESN#Cc1c(N2CCC3=C(C2)NNN3Cc2ccccc2C(F)F)cn[nH]c1=O
InChIInChI=1S/C18H17F2N7O/c19-17(20)12-4-2-1-3-11(12)9-27-15-5-6-26(10-14(15)23-25-27)16-8-22-24-18(28)13(16)7-21/h1-4,8,17,23,25H,5-6,9-10H2,(H,24,28)
InChIKeyLTTCUXSUINASOZ-UHFFFAOYSA-N
XLogP1.53
TPSA100.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile with MolForge

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Related Compounds

6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile
CID 138471823
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471524
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471528
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471709
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471710
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471962
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
CID 138472083
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138472084
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138472199
5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138472258
3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile
CID 138472598
3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile
CID 138483649

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile (CID 142547009) is 4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile is N#Cc1c(N2CCC3=C(C2)NNN3Cc2ccccc2C(F)F)cn[nH]c1=O.
What is the InChIKey of 4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is LTTCUXSUINASOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7O/c19-17(20)12-4-2-1-3-11(12)9-27-15-5-6-26(10-14(15)23-25-27)16-8-22-24-18(28)13(16)7-21/h1-4,8,17,23,25H,5-6,9-10H2,(H,24,28).
What are the key properties of 4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 385.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(difluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 142547009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).