1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole

C14H14F3N3O3 — CID 118171485

IUPAC1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCOCc1ccc(Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C14H14F3N3O3/c1-9-12(20(21)22)13(14(15,16)17)18-19(9)7-10-3-5-11(6-4-10)8-23-2/h3-6H,7-8H2,1-2H3
InChIKeyMRCREKGUNMSHLG-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.31
Rot. Bonds5

About 1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole

1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 118171485) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID118171485
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCOCc1ccc(Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C14H14F3N3O3/c1-9-12(20(21)22)13(14(15,16)17)18-19(9)7-10-3-5-11(6-4-10)8-23-2/h3-6H,7-8H2,1-2H3
InChIKeyMRCREKGUNMSHLG-UHFFFAOYSA-N
XLogP3.31
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole (CID 118171485) is 1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole is COCc1ccc(Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is MRCREKGUNMSHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-9-12(20(21)22)13(14(15,16)17)18-19(9)7-10-3-5-11(6-4-10)8-23-2/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 329.28 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 118171485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).