(2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone

C11H8ClN3O3 — CID 166430610

IUPAC(2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
SMILESCc1ccn(C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C11H8ClN3O3/c1-7-4-5-14(13-7)11(16)9-3-2-8(15(17)18)6-10(9)12/h2-6H,1H3
InChIKeyIRVAPNIFPDLSPD-UHFFFAOYSA-N
MW265.66 g/mol
LogP2.44
Rot. Bonds2

About (2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone

(2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone (PubChem CID 166430610) has the molecular formula C11H8ClN3O3 and a molecular weight of 265.66 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
PubChem CID166430610
Molecular FormulaC11H8ClN3O3
Molecular Weight265.66 g/mol
Exact Mass265.03
IUPAC Name(2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
SMILESCc1ccn(C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C11H8ClN3O3/c1-7-4-5-14(13-7)11(16)9-3-2-8(15(17)18)6-10(9)12/h2-6H,1H3
InChIKeyIRVAPNIFPDLSPD-UHFFFAOYSA-N
XLogP2.44
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.66
LogP ≤ 52.44
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
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 60645859
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034170
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
N-(2-chloro-5-nitrophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555815
(2-chloro-4-nitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031743
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
(4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone
CID 603525
(2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031900

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone (CID 166430610) is (2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone is Cc1ccn(C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone?
The InChIKey is IRVAPNIFPDLSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3/c1-7-4-5-14(13-7)11(16)9-3-2-8(15(17)18)6-10(9)12/h2-6H,1H3.
What are the key properties of (2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone?
(2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone has a molecular weight of 265.66 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone is sourced from PubChem (CID 166430610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).