5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide

C21H20ClN5O3 — CID 90614544

IUPAC5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1nc(-c2ccccn2)c2c1CCCC2)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H20ClN5O3/c22-14-8-9-19(27(29)30)16(13-14)21(28)24-11-12-26-18-7-2-1-5-15(18)20(25-26)17-6-3-4-10-23-17/h3-4,6,8-10,13H,1-2,5,7,11-12H2,(H,24,28)
InChIKeyOKOZVZZWSATOQP-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.82
Rot. Bonds6

About 5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide

5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide (PubChem CID 90614544) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
PubChem CID90614544
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1nc(-c2ccccn2)c2c1CCCC2)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H20ClN5O3/c22-14-8-9-19(27(29)30)16(13-14)21(28)24-11-12-26-18-7-2-1-5-15(18)20(25-26)17-6-3-4-10-23-17/h3-4,6,8-10,13H,1-2,5,7,11-12H2,(H,24,28)
InChIKeyOKOZVZZWSATOQP-UHFFFAOYSA-N
XLogP3.82
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.82
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'}

Analyze 5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90614485
5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide
CID 121116030
2,4-difluoro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90614470
2-(2,4-dichlorophenoxy)-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide
CID 90614565
1-(2-methylphenyl)-3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]urea
CID 90614701
2,4-dichloro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90614191
4-phenyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]butanamide
CID 90614473
N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]-9H-xanthene-9-carboxamide
CID 90614568
N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide
CID 90614593
5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 60630197
2-(4-tert-butylphenoxy)-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide
CID 90614552
1-bromo-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide
CID 90614605

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide?
The IUPAC name of 5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide (CID 90614544) is 5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide?
The canonical SMILES for 5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide is O=C(NCCn1nc(-c2ccccn2)c2c1CCCC2)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide?
The InChIKey is OKOZVZZWSATOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c22-14-8-9-19(27(29)30)16(13-14)21(28)24-11-12-26-18-7-2-1-5-15(18)20(25-26)17-6-3-4-10-23-17/h3-4,6,8-10,13H,1-2,5,7,11-12H2,(H,24,28).
What are the key properties of 5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide?
5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide has a molecular weight of 425.88 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 90614544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).