3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

C24H22F2N4O — CID 71504801

IUPAC3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(C)C(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C24H22F2N4O/c1-15(2)24(31)29-9-8-22-20(14-29)23(17-5-3-4-16(10-17)12-27)28-30(22)13-18-6-7-19(25)11-21(18)26/h3-7,10-11,15H,8-9,13-14H2,1-2H3
InChIKeyYVSHBWDHGZHORC-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.29
Rot. Bonds4

About 3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 71504801) has the molecular formula C24H22F2N4O and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID71504801
Molecular FormulaC24H22F2N4O
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(C)C(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C24H22F2N4O/c1-15(2)24(31)29-9-8-22-20(14-29)23(17-5-3-4-16(10-17)12-27)28-30(22)13-18-6-7-19(25)11-21(18)26/h3-7,10-11,15H,8-9,13-14H2,1-2H3
InChIKeyYVSHBWDHGZHORC-UHFFFAOYSA-N
XLogP4.29
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 71504801) is 3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CC(C)C(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2Cc2ccc(F)cc2F)C1.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is YVSHBWDHGZHORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O/c1-15(2)24(31)29-9-8-22-20(14-29)23(17-5-3-4-16(10-17)12-27)28-30(22)13-18-6-7-19(25)11-21(18)26/h3-7,10-11,15H,8-9,13-14H2,1-2H3.
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 420.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-difluorophenyl)methyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 71504801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).