2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile

C16H16N4O2 — CID 82591820

IUPAC2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESCc1ccc(-n2ncc3c2CCCC3CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O2/c1-11-5-6-13(9-16(11)20(21)22)19-15-4-2-3-12(7-8-17)14(15)10-18-19/h5-6,9-10,12H,2-4,7H2,1H3
InChIKeyKHQQZJJUMHXHIN-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.42
Rot. Bonds3

About 2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile

2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (PubChem CID 82591820) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
PubChem CID82591820
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESCc1ccc(-n2ncc3c2CCCC3CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O2/c1-11-5-6-13(9-16(11)20(21)22)19-15-4-2-3-12(7-8-17)14(15)10-18-19/h5-6,9-10,12H,2-4,7H2,1H3
InChIKeyKHQQZJJUMHXHIN-UHFFFAOYSA-N
XLogP3.42
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
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

2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82591812
2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82591808
1-(4-methyl-3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-amine
CID 102942644
N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,4,4-trifluorobutanamide
CID 45211075
2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591626
1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one
CID 110458780
N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclopentanecarboxamide
CID 25384334
1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 62910930
2-[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 62912136
[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]methanol
CID 62910419
N-methyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine
CID 107384304
1-(4-methyl-3-nitrophenyl)pyrrole
CID 883573

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (CID 82591820) is 2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is Cc1ccc(-n2ncc3c2CCCC3CC#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The InChIKey is KHQQZJJUMHXHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-11-5-6-13(9-16(11)20(21)22)19-15-4-2-3-12(7-8-17)14(15)10-18-19/h5-6,9-10,12H,2-4,7H2,1H3.
What are the key properties of 2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile has a molecular weight of 296.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is sourced from PubChem (CID 82591820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).