3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole

C13H13N3O2 — CID 139801411

IUPAC3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole
SMILESO=[N+]([O-])c1nn(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C13H13N3O2/c17-16(18)13-11-8-4-5-9-12(11)15(14-13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyCSBMEXRUCCXCAX-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.66
Rot. Bonds2

About 3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole

3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole (PubChem CID 139801411) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole
PubChem CID139801411
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole
SMILESO=[N+]([O-])c1nn(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C13H13N3O2/c17-16(18)13-11-8-4-5-9-12(11)15(14-13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyCSBMEXRUCCXCAX-UHFFFAOYSA-N
XLogP2.66
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 52810459
(5-nitro-2,3-dihydroindol-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 55772974
2-[(1-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]acetic acid
CID 175587571
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 14576151
3-pentyl-1-phenyl-4,5,6,7-tetrahydroindazole
CID 102460361
5-methyl-3-nitro-1,4-diphenylpyrazole
CID 145048719
N-(2-hydroxyethyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 78888197
3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole
CID 139238265
N'-benzoyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46682483
(4-hydroxypiperidin-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 110895194
1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942792

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole (CID 139801411) is 3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole is O=[N+]([O-])c1nn(-c2ccccc2)c2c1CCCC2.
What is the InChIKey of 3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole?
The InChIKey is CSBMEXRUCCXCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-16(18)13-11-8-4-5-9-12(11)15(14-13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole?
3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole has a molecular weight of 243.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 139801411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).