(3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone

C12H11N3O3 — CID 757866

IUPAC(3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone
SMILESCc1cc(C)n(C(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O3/c1-8-7-9(2)14(13-8)12(16)10-5-3-4-6-11(10)15(17)18/h3-7H,1-2H3
InChIKeyCHWYCVSTZJTVOJ-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.10
Rot. Bonds2

About (3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone

(3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone (PubChem CID 757866) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is (3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone
PubChem CID757866
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name(3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone
SMILESCc1cc(C)n(C(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O3/c1-8-7-9(2)14(13-8)12(16)10-5-3-4-6-11(10)15(17)18/h3-7H,1-2H3
InChIKeyCHWYCVSTZJTVOJ-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

(3,5-Dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone
CID 1000451
(2-fluorophenyl)(5-methyl-3-nitro-1H-pyrazol-1-yl)methanone
CID 674629
5,7-dimethyl-3-oxo-2-phenyl-3H-pyrazolo[1,2-a]pyrazol-4-ium-1-olate
CID 338560
(3,5-Dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone
CID 768298
(3,5-Dimethylpyrazol-1-yl)-(3,5-dinitrophenyl)methanone
CID 1859492
(4-Chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone
CID 2257691
(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)(4-nitrophenyl)methanone
CID 2804764
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(3-nitrophenyl)-1-ethanone
CID 3580069
2-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]-5-nitroaniline
CID 976670
1-(2,4-dinitrobenzoyl)-3,5-dimethyl-1H-pyrazole
CID 1813662
3,5-dimethyl-1-(2-methylbenzoyl)-1H-pyrazole
CID 3724041
(4-Aminophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 13224102

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone (CID 757866) is (3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone is Cc1cc(C)n(C(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of (3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone?
The InChIKey is CHWYCVSTZJTVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8-7-9(2)14(13-8)12(16)10-5-3-4-6-11(10)15(17)18/h3-7H,1-2H3.
What are the key properties of (3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone?
(3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)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 (3,5-dimethylpyrazol-1-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 757866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).