2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C14H13F2N3O4 — CID 75381784

IUPAC2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OCCc2ccccc2[N+](=O)[O-])c1C(F)F
InChIInChI=1S/C14H13F2N3O4/c1-18-12(13(15)16)10(8-17-18)14(20)23-7-6-9-4-2-3-5-11(9)19(21)22/h2-5,8,13H,6-7H2,1H3
InChIKeyDPLVGJDTICLURX-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.67
Rot. Bonds6

About 2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate

2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 75381784) has the molecular formula C14H13F2N3O4 and a molecular weight of 325.27 g/mol. Its IUPAC name is 2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID75381784
Molecular FormulaC14H13F2N3O4
Molecular Weight325.27 g/mol
Exact Mass325.09
IUPAC Name2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OCCc2ccccc2[N+](=O)[O-])c1C(F)F
InChIInChI=1S/C14H13F2N3O4/c1-18-12(13(15)16)10(8-17-18)14(20)23-7-6-9-4-2-3-5-11(9)19(21)22/h2-5,8,13H,6-7H2,1H3
InChIKeyDPLVGJDTICLURX-UHFFFAOYSA-N
XLogP2.67
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 2737215
Ethyl 1-methyl-5-phenyl-1h-pyrazole-4-carboxylate
CID 11831241
Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 1-methyl-6-(2-nitrophenyl)-
CID 3071659
Benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate
CID 11188220
Ethyl 3-(2-methylpropyl)-1-(3-nitrophenyl)pyrazole-4-carboxylate
CID 134136940
Ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 134143237
Methyl 1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 139263991
Ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 146827829
Ethyl 1-(1-phenylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 166442879
ethyl 5-methyl-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 2741473
Methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate
CID 135064271
Benzyl 1,3-dimethylpyrazole-4-carboxylate
CID 141225304

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of 2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 75381784) is 2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for 2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate is Cn1ncc(C(=O)OCCc2ccccc2[N+](=O)[O-])c1C(F)F.
What is the InChIKey of 2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is DPLVGJDTICLURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O4/c1-18-12(13(15)16)10(8-17-18)14(20)23-7-6-9-4-2-3-5-11(9)19(21)22/h2-5,8,13H,6-7H2,1H3.
What are the key properties of 2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 325.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 75381784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).