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

C11H9N3O3 — CID 969165

IUPAC(3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone
SMILESCc1ccn(C(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H9N3O3/c1-8-6-7-13(12-8)11(15)9-4-2-3-5-10(9)14(16)17/h2-7H,1H3
InChIKeyOLUJPXFMQSSMIC-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.79
Rot. Bonds2

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

(3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone (PubChem CID 969165) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is (3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone
PubChem CID969165
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name(3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone
SMILESCc1ccn(C(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H9N3O3/c1-8-6-7-13(12-8)11(15)9-4-2-3-5-10(9)14(16)17/h2-7H,1H3
InChIKeyOLUJPXFMQSSMIC-UHFFFAOYSA-N
XLogP1.79
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.79
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

(2-methyl-3-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
CID 165434057
(2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
CID 166430610
[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 121034121
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
benzene;2-nitrobenzoic acid
CID 19891435
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
N-(6-methylpyridazin-3-yl)-2-nitrobenzamide
CID 176835874
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide
CID 121058935
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
1-(2-nitrobenzoyl)piperidine-2,6-dione
CID 11108124

Frequently Asked Questions

What is the IUPAC name of (3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone (CID 969165) is (3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone is Cc1ccn(C(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of (3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone?
The InChIKey is OLUJPXFMQSSMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-8-6-7-13(12-8)11(15)9-4-2-3-5-10(9)14(16)17/h2-7H,1H3.
What are the key properties of (3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone?
(3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone has a molecular weight of 231.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 969165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).