5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole

C12H12ClN3O2 — CID 66020540

IUPAC5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
SMILESCCc1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C12H12ClN3O2/c1-3-11-8(2)14-15(12(11)13)9-5-4-6-10(7-9)16(17)18/h4-7H,3H2,1-2H3
InChIKeyNZUVOYWVKMJAGF-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.30
Rot. Bonds3

About 5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole

5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole (PubChem CID 66020540) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole.

Molecular Properties

Compound Name5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
PubChem CID66020540
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
SMILESCCc1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C12H12ClN3O2/c1-3-11-8(2)14-15(12(11)13)9-5-4-6-10(7-9)16(17)18/h4-7H,3H2,1-2H3
InChIKeyNZUVOYWVKMJAGF-UHFFFAOYSA-N
XLogP3.30
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.30
H-Bond Donors ≤ 50
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

6-methyl-4-(3-nitrophenyl)pyrazolo[3,4-c][1,2,5]oxadiazole
CID 11086031
5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43328227
1-(3-bromophenyl)-5-chloro-3-methyl-4-nitropyrazole
CID 66021174
5-chloro-3-methyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 29259929
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989
(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-ethyl-1,3-oxazol-5-one
CID 126006451
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole
CID 80749088
3-(2,2-dimethylpropyl)-1-(3-nitrophenyl)pyrazol-5-amine
CID 61210624
3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 106474806
1-(4-ethylphenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 891821
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole?
The IUPAC name of 5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole (CID 66020540) is 5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole.
What is the SMILES notation for 5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole?
The canonical SMILES for 5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole is CCc1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1Cl.
What is the InChIKey of 5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole?
The InChIKey is NZUVOYWVKMJAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-3-11-8(2)14-15(12(11)13)9-5-4-6-10(7-9)16(17)18/h4-7H,3H2,1-2H3.
What are the key properties of 5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole?
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole has a molecular weight of 265.70 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole is sourced from PubChem (CID 66020540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).