ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate

C11H11F2N5O4 — CID 75533432

IUPACethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c([N+](=O)[O-])ncn2C)c1C(F)F
InChIInChI=1S/C11H11F2N5O4/c1-3-22-11(19)6-4-15-17(7(6)8(12)13)10-9(18(20)21)14-5-16(10)2/h4-5,8H,3H2,1-2H3
InChIKeyQDBRHCNYSJHVKM-UHFFFAOYSA-N
MW315.24 g/mol
LogP1.63
Rot. Bonds5

About ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate (PubChem CID 75533432) has the molecular formula C11H11F2N5O4 and a molecular weight of 315.24 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate
PubChem CID75533432
Molecular FormulaC11H11F2N5O4
Molecular Weight315.24 g/mol
Exact Mass315.08
IUPAC Nameethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c([N+](=O)[O-])ncn2C)c1C(F)F
InChIInChI=1S/C11H11F2N5O4/c1-3-22-11(19)6-4-15-17(7(6)8(12)13)10-9(18(20)21)14-5-16(10)2/h4-5,8H,3H2,1-2H3
InChIKeyQDBRHCNYSJHVKM-UHFFFAOYSA-N
XLogP1.63
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate
CID 2807429
ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235195
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067
ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
CID 63235025
ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate
CID 133102804
ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 55175786
ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate
CID 133098749
ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate
CID 56538923
ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 133107430
ethyl 3-nitro-1-propylpyrazole-4-carboxylate
CID 163198512
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate (CID 75533432) is ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2c([N+](=O)[O-])ncn2C)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate?
The InChIKey is QDBRHCNYSJHVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5O4/c1-3-22-11(19)6-4-15-17(7(6)8(12)13)10-9(18(20)21)14-5-16(10)2/h4-5,8H,3H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate has a molecular weight of 315.24 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 75533432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).