(2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone

C12H11N3O3 — CID 165434057

IUPAC(2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
SMILESCc1ccn(C(=O)c2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C12H11N3O3/c1-8-6-7-14(13-8)12(16)10-4-3-5-11(9(10)2)15(17)18/h3-7H,1-2H3
InChIKeyOMPAPIADLYDLQK-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.10
Rot. Bonds2

About (2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone

(2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone (PubChem CID 165434057) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is (2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
PubChem CID165434057
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name(2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
SMILESCc1ccn(C(=O)c2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C12H11N3O3/c1-8-6-7-14(13-8)12(16)10-4-3-5-11(9(10)2)15(17)18/h3-7H,1-2H3
InChIKeyOMPAPIADLYDLQK-UHFFFAOYSA-N
XLogP2.10
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.10
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

(3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone
CID 969165
(2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
CID 166430610
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
1-(2-methyl-3-nitrophenyl)butan-1-one
CID 83969052
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone
CID 61234972

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone?
The IUPAC name of (2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone (CID 165434057) is (2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone.
What is the SMILES notation for (2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone?
The canonical SMILES for (2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone is Cc1ccn(C(=O)c2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of (2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone?
The InChIKey is OMPAPIADLYDLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8-6-7-14(13-8)12(16)10-4-3-5-11(9(10)2)15(17)18/h3-7H,1-2H3.
What are the key properties of (2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone?
(2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone has a molecular weight of 245.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone is sourced from PubChem (CID 165434057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).