1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole

C12H10F3N3O3 — CID 21464836

IUPAC1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc([N+](=O)[O-])c(Oc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C12H10F3N3O3/c1-7-3-4-8(18(19)20)9(5-7)21-11-6-10(12(13,14)15)16-17(11)2/h3-6H,1-2H3
InChIKeyRWFGHVKWKDVTAM-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.45
Rot. Bonds3

About 1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole

1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole (PubChem CID 21464836) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole
PubChem CID21464836
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc([N+](=O)[O-])c(Oc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C12H10F3N3O3/c1-7-3-4-8(18(19)20)9(5-7)21-11-6-10(12(13,14)15)16-17(11)2/h3-6H,1-2H3
InChIKeyRWFGHVKWKDVTAM-UHFFFAOYSA-N
XLogP3.45
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.45
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

3-Methyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]-1-phenylpyrazole
CID 2799335
5-(4-Fluorophenoxy)-1,3-dimethyl-4-nitropyrazole
CID 2807349
(NE)-N-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]hydroxylamine
CID 13960185
4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
4-chloro-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278572
4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278577
3-(3-Methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole
CID 15735342
5-Difluoromethyl-4-methyl-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15735343
N-[4-methyl-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]propanamide
CID 19067677
N-[4-methyl-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]cyclopropanecarboxamide
CID 19067678
2-methyl-N-[4-methyl-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]propanamide
CID 19067683
5-(5-Methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
CID 19067688

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole (CID 21464836) is 1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole is Cc1ccc([N+](=O)[O-])c(Oc2cc(C(F)(F)F)nn2C)c1.
What is the InChIKey of 1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole?
The InChIKey is RWFGHVKWKDVTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-7-3-4-8(18(19)20)9(5-7)21-11-6-10(12(13,14)15)16-17(11)2/h3-6H,1-2H3.
What are the key properties of 1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole?
1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole has a molecular weight of 301.22 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(5-methyl-2-nitrophenoxy)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 21464836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).