1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone

C20H17ClN4O4 — CID 108725892

IUPAC1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C20H17ClN4O4/c21-14-5-3-4-13(10-14)20-15-11-24(9-8-16(15)22-23-20)19(26)12-29-18-7-2-1-6-17(18)25(27)28/h1-7,10H,8-9,11-12H2,(H,22,23)
InChIKeyAGPNUXLNNJNMJF-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.60
Rot. Bonds5

About 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone

1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 108725892) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID108725892
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C20H17ClN4O4/c21-14-5-3-4-13(10-14)20-15-11-24(9-8-16(15)22-23-20)19(26)12-29-18-7-2-1-6-17(18)25(27)28/h1-7,10H,8-9,11-12H2,(H,22,23)
InChIKeyAGPNUXLNNJNMJF-UHFFFAOYSA-N
XLogP3.60
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 108750094
(4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108725810
2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione
CID 108725827
ethyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725868
prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725865
2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile
CID 121442756
(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
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 108725845
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]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
CID 108725832
[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 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone (CID 108725892) is 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone is O=C(COc1ccccc1[N+](=O)[O-])N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1.
What is the InChIKey of 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is AGPNUXLNNJNMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c21-14-5-3-4-13(10-14)20-15-11-24(9-8-16(15)22-23-20)19(26)12-29-18-7-2-1-6-17(18)25(27)28/h1-7,10H,8-9,11-12H2,(H,22,23).
What are the key properties of 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone?
1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 412.83 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 108725892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).