4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile

C20H17ClN4O — CID 53358169

IUPAC4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile
SMILESN#Cc1ccc(-n2[nH]c3c(c2=O)CN(Cc2ccc(Cl)cc2)CC3)cc1
InChIInChI=1S/C20H17ClN4O/c21-16-5-1-15(2-6-16)12-24-10-9-19-18(13-24)20(26)25(23-19)17-7-3-14(11-22)4-8-17/h1-8,23H,9-10,12-13H2
InChIKeyFNJFPVVOXMEHRH-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.25
Rot. Bonds3

About 4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile

4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile (PubChem CID 53358169) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile
PubChem CID53358169
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile
SMILESN#Cc1ccc(-n2[nH]c3c(c2=O)CN(Cc2ccc(Cl)cc2)CC3)cc1
InChIInChI=1S/C20H17ClN4O/c21-16-5-1-15(2-6-16)12-24-10-9-19-18(13-24)20(26)25(23-19)17-7-3-14(11-22)4-8-17/h1-8,23H,9-10,12-13H2
InChIKeyFNJFPVVOXMEHRH-UHFFFAOYSA-N
XLogP3.25
TPSA64.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile (CID 53358169) is 4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile is N#Cc1ccc(-n2[nH]c3c(c2=O)CN(Cc2ccc(Cl)cc2)CC3)cc1.
What is the InChIKey of 4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile?
The InChIKey is FNJFPVVOXMEHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c21-16-5-1-15(2-6-16)12-24-10-9-19-18(13-24)20(26)25(23-19)17-7-3-14(11-22)4-8-17/h1-8,23H,9-10,12-13H2.
What are the key properties of 4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile?
4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile has a molecular weight of 364.84 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 53358169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).