ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate

C12H15F2N5O2 — CID 75370907

IUPACethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nnc(C)n2C)c1C(F)F
InChIInChI=1S/C12H15F2N5O2/c1-4-21-12(20)8-5-15-19(10(8)11(13)14)6-9-17-16-7(2)18(9)3/h5,11H,4,6H2,1-3H3
InChIKeyUKQYXAQANMXNCL-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.48
Rot. Bonds5

About ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate (PubChem CID 75370907) has the molecular formula C12H15F2N5O2 and a molecular weight of 299.28 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate
PubChem CID75370907
Molecular FormulaC12H15F2N5O2
Molecular Weight299.28 g/mol
Exact Mass299.12
IUPAC Nameethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nnc(C)n2C)c1C(F)F
InChIInChI=1S/C12H15F2N5O2/c1-4-21-12(20)8-5-15-19(10(8)11(13)14)6-9-17-16-7(2)18(9)3/h5,11H,4,6H2,1-3H3
InChIKeyUKQYXAQANMXNCL-UHFFFAOYSA-N
XLogP1.48
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 57552013
CID 57963764
CID 57963764
CID 59579911
CID 59579911
CID 59579960
CID 59579960
CID 59607162
CID 59607162
CID 66677832
CID 66677832
CID 83401231
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CID 86659253
CID 86659253

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate (CID 75370907) is ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2nnc(C)n2C)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate?
The InChIKey is UKQYXAQANMXNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O2/c1-4-21-12(20)8-5-15-19(10(8)11(13)14)6-9-17-16-7(2)18(9)3/h5,11H,4,6H2,1-3H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate has a molecular weight of 299.28 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 75370907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).