2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C12H12F3N5O4 — CID 47585435

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C12H12F3N5O4/c1-7-16-5-9(20(22)23)19(7)3-4-24-11(21)8-6-18(2)17-10(8)12(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyCSBDQSZVNDIERX-UHFFFAOYSA-N
MW347.25 g/mol
LogP1.71
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 47585435) has the molecular formula C12H12F3N5O4 and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID47585435
Molecular FormulaC12H12F3N5O4
Molecular Weight347.25 g/mol
Exact Mass347.08
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C12H12F3N5O4/c1-7-16-5-9(20(22)23)19(7)3-4-24-11(21)8-6-18(2)17-10(8)12(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyCSBDQSZVNDIERX-UHFFFAOYSA-N
XLogP1.71
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 51.71
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

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CID 141294628
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CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 47585435) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CSBDQSZVNDIERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O4/c1-7-16-5-9(20(22)23)19(7)3-4-24-11(21)8-6-18(2)17-10(8)12(13,14)15/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 347.25 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 47585435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).