2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione

C24H20ClN5O5 — CID 108725827

IUPAC2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C24H20ClN5O5/c25-15-5-1-4-14(12-15)22-17-13-28(11-9-18(17)26-27-22)20(31)8-3-10-29-23(32)16-6-2-7-19(30(34)35)21(16)24(29)33/h1-2,4-7,12H,3,8-11,13H2,(H,26,27)
InChIKeyHQRVXERWDUTQIN-UHFFFAOYSA-N
MW493.91 g/mol
LogP3.60
Rot. Bonds6

About 2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione

2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione (PubChem CID 108725827) has the molecular formula C24H20ClN5O5 and a molecular weight of 493.91 g/mol. Its IUPAC name is 2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione
PubChem CID108725827
Molecular FormulaC24H20ClN5O5
Molecular Weight493.91 g/mol
Exact Mass493.12
IUPAC Name2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C24H20ClN5O5/c25-15-5-1-4-14(12-15)22-17-13-28(11-9-18(17)26-27-22)20(31)8-3-10-29-23(32)16-6-2-7-19(30(34)35)21(16)24(29)33/h1-2,4-7,12H,3,8-11,13H2,(H,26,27)
InChIKeyHQRVXERWDUTQIN-UHFFFAOYSA-N
XLogP3.60
TPSA129.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108750173
1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone
CID 108725892
(4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108725810
ethyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725868
(3-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013
4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-N-(4-fluorophenyl)-4-oxobutanamide
CID 108750045
2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 108725831
prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725865
1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 108750094
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
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 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) is 2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione is O=C(CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1.
What is the InChIKey of 2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione?
The InChIKey is HQRVXERWDUTQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O5/c25-15-5-1-4-14(12-15)22-17-13-28(11-9-18(17)26-27-22)20(31)8-3-10-29-23(32)16-6-2-7-19(30(34)35)21(16)24(29)33/h1-2,4-7,12H,3,8-11,13H2,(H,26,27).
What are the key properties of 2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione?
2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione has a molecular weight of 493.91 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 108725827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).