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

C21H21N5O3 — CID 90614485

IUPAC3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1nc(-c2ccccn2)c2c1CCCC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O3/c27-21(15-6-5-7-16(14-15)26(28)29)23-12-13-25-19-10-2-1-8-17(19)20(24-25)18-9-3-4-11-22-18/h3-7,9,11,14H,1-2,8,10,12-13H2,(H,23,27)
InChIKeyFURUVDJTDQPNCM-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.16
Rot. Bonds6

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

3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide (PubChem CID 90614485) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
PubChem CID90614485
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1nc(-c2ccccn2)c2c1CCCC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O3/c27-21(15-6-5-7-16(14-15)26(28)29)23-12-13-25-19-10-2-1-8-17(19)20(24-25)18-9-3-4-11-22-18/h3-7,9,11,14H,1-2,8,10,12-13H2,(H,23,27)
InChIKeyFURUVDJTDQPNCM-UHFFFAOYSA-N
XLogP3.16
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.16
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'}

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Related Compounds

5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90614544
1-(2-methylphenyl)-3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]urea
CID 90614701
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
2-(2,4-dichlorophenoxy)-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide
CID 90614565
N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide
CID 90614593
2-(4-tert-butylphenoxy)-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide
CID 90614552
3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide
CID 90615535
1-bromo-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide
CID 90614605
methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate
CID 72718545
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide
CID 72718530
4-ethyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
CID 90614611

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide (CID 90614485) is 3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide is O=C(NCCn1nc(-c2ccccn2)c2c1CCCC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide?
The InChIKey is FURUVDJTDQPNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-21(15-6-5-7-16(14-15)26(28)29)23-12-13-25-19-10-2-1-8-17(19)20(24-25)18-9-3-4-11-22-18/h3-7,9,11,14H,1-2,8,10,12-13H2,(H,23,27).
What are the key properties of 3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide?
3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide has a molecular weight of 391.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 90614485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).