(3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone

C12H11N3O3 — CID 12843557

IUPAC(3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone
SMILESCc1n[nH]c(C)c1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O3/c1-7-11(8(2)14-13-7)12(16)9-5-3-4-6-10(9)15(17)18/h3-6H,1-2H3,(H,13,14)
InChIKeyCXOBZZIBZZFNCS-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.17
Rot. Bonds3

About (3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone

(3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone (PubChem CID 12843557) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone
PubChem CID12843557
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name(3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone
SMILESCc1n[nH]c(C)c1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O3/c1-7-11(8(2)14-13-7)12(16)9-5-3-4-6-10(9)15(17)18/h3-6H,1-2H3,(H,13,14)
InChIKeyCXOBZZIBZZFNCS-UHFFFAOYSA-N
XLogP2.17
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
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

2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
CID 115930924
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 90506433
benzene;2-nitrobenzoic acid
CID 19891435
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 21369135
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone (CID 12843557) is (3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone is Cc1n[nH]c(C)c1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone?
The InChIKey is CXOBZZIBZZFNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-7-11(8(2)14-13-7)12(16)9-5-3-4-6-10(9)15(17)18/h3-6H,1-2H3,(H,13,14).
What are the key properties of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone?
(3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone has a molecular weight of 245.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 12843557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).