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

C13H13N3O3 — CID 772148

IUPAC(3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone
SMILESCc1cc(C)n(C(=O)c2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H13N3O3/c1-8-7-9(2)15(14-8)13(17)11-5-4-6-12(10(11)3)16(18)19/h4-7H,1-3H3
InChIKeyJWMAYJNCVPAWLO-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.41
Rot. Bonds2

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

(3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone (PubChem CID 772148) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone
PubChem CID772148
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name(3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone
SMILESCc1cc(C)n(C(=O)c2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H13N3O3/c1-8-7-9(2)15(14-8)13(17)11-5-4-6-12(10(11)3)16(18)19/h4-7H,1-3H3
InChIKeyJWMAYJNCVPAWLO-UHFFFAOYSA-N
XLogP2.41
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.41
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
3,5-dimethyl-1-(3-nitrobenzoyl)-1H-pyrazole
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
3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazole
CID 757866
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
(Z)-3-(dimethylamino)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(3-nitrophenyl)-2-propen-1-one
CID 6518109

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of (3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone (CID 772148) is (3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for (3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for (3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone is Cc1cc(C)n(C(=O)c2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of (3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is JWMAYJNCVPAWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8-7-9(2)15(14-8)13(17)11-5-4-6-12(10(11)3)16(18)19/h4-7H,1-3H3.
What are the key properties of (3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone?
(3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 259.26 g/mol, XLogP of 2.41, 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-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 772148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).