(3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone

C12H11N3O3 — CID 15030528

IUPAC(3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone
SMILESCc1cn(C(=O)c2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C12H11N3O3/c1-8-7-14(13-9(8)2)12(16)10-3-5-11(6-4-10)15(17)18/h3-7H,1-2H3
InChIKeyJWNMSPYQTHDEOG-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.10
Rot. Bonds2

About (3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone

(3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone (PubChem CID 15030528) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is (3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone
PubChem CID15030528
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name(3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone
SMILESCc1cn(C(=O)c2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C12H11N3O3/c1-8-7-14(13-9(8)2)12(16)10-3-5-11(6-4-10)15(17)18/h3-7H,1-2H3
InChIKeyJWNMSPYQTHDEOG-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

4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
CID 95749034
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 19474760
4-nitrobenzoic acid;trimethylsilane
CID 175438853
(4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone
CID 102577646
4-nitro-N-trimethylsilylbenzamide
CID 12726300
4-nitrobenzoate;vanadium
CID 172712620
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19454073
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide
CID 102468027

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone (CID 15030528) is (3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone is Cc1cn(C(=O)c2ccc([N+](=O)[O-])cc2)nc1C.
What is the InChIKey of (3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is JWNMSPYQTHDEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8-7-14(13-9(8)2)12(16)10-3-5-11(6-4-10)15(17)18/h3-7H,1-2H3.
What are the key properties of (3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone?
(3,4-dimethylpyrazol-1-yl)-(4-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 (3,4-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 15030528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).