2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide

C21H17Cl3N4O2 — CID 108750017

IUPAC2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl3N4O2/c22-13-3-1-2-12(8-13)20-16-11-28(7-6-18(16)26-27-20)19(29)10-25-21(30)15-5-4-14(23)9-17(15)24/h1-5,8-9H,6-7,10-11H2,(H,25,30)(H,26,27)
InChIKeyXVGOLIRKLRVHCU-UHFFFAOYSA-N
MW463.75 g/mol
LogP4.35
Rot. Bonds4

About 2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide

2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 108750017) has the molecular formula C21H17Cl3N4O2 and a molecular weight of 463.75 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID108750017
Molecular FormulaC21H17Cl3N4O2
Molecular Weight463.75 g/mol
Exact Mass462.04
IUPAC Name2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl3N4O2/c22-13-3-1-2-12(8-13)20-16-11-28(7-6-18(16)26-27-20)19(29)10-25-21(30)15-5-4-14(23)9-17(15)24/h1-5,8-9H,6-7,10-11H2,(H,25,30)(H,26,27)
InChIKeyXVGOLIRKLRVHCU-UHFFFAOYSA-N
XLogP4.35
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.75
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 108750016
1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 108750094
(3-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013
2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 108725831
ethyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725868
4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-N-(4-fluorophenyl)-4-oxobutanamide
CID 108750045
prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725865
3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide
CID 108780228
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 108725845
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-pyridin-3-ylmethanone
CID 108749983
1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone
CID 108725892
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(4-ethoxyphenyl)methanone
CID 108750032

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 108750017) is 2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide is O=C(NCC(=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is XVGOLIRKLRVHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O2/c22-13-3-1-2-12(8-13)20-16-11-28(7-6-18(16)26-27-20)19(29)10-25-21(30)15-5-4-14(23)9-17(15)24/h1-5,8-9H,6-7,10-11H2,(H,25,30)(H,26,27).
What are the key properties of 2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide?
2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 463.75 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 108750017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).