1-[(2-methylphenyl)methyl]-3-nitropyrazole

C11H11N3O2 — CID 2979126

IUPAC1-[(2-methylphenyl)methyl]-3-nitropyrazole
SMILESCc1ccccc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H11N3O2/c1-9-4-2-3-5-10(9)8-13-7-6-11(12-13)14(15)16/h2-7H,8H2,1H3
InChIKeyXHWQUSGCOLRREK-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.15
Rot. Bonds3

About 1-[(2-methylphenyl)methyl]-3-nitropyrazole

1-[(2-methylphenyl)methyl]-3-nitropyrazole (PubChem CID 2979126) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-nitropyrazole
PubChem CID2979126
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-[(2-methylphenyl)methyl]-3-nitropyrazole
SMILESCc1ccccc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H11N3O2/c1-9-4-2-3-5-10(9)8-13-7-6-11(12-13)14(15)16/h2-7H,8H2,1H3
InChIKeyXHWQUSGCOLRREK-UHFFFAOYSA-N
XLogP2.15
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.15
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

methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate
CID 82969459
3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile
CID 114481367
5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442653
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496740
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
[1-[(2-methylphenyl)methyl]pyrazol-3-yl]methanol
CID 99988035
4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline
CID 62195239
1-(bromomethyl)-3-nitropyrazole
CID 58266069
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
4-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 19578079
3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639196
5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole
CID 66014694

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-nitropyrazole?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-nitropyrazole (CID 2979126) is 1-[(2-methylphenyl)methyl]-3-nitropyrazole.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-nitropyrazole?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-nitropyrazole is Cc1ccccc1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-nitropyrazole?
The InChIKey is XHWQUSGCOLRREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-9-4-2-3-5-10(9)8-13-7-6-11(12-13)14(15)16/h2-7H,8H2,1H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-3-nitropyrazole?
1-[(2-methylphenyl)methyl]-3-nitropyrazole has a molecular weight of 217.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-nitropyrazole is sourced from PubChem (CID 2979126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).