ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate

C12H17F2N3O3 — CID 68948220

IUPACethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)n(C(=O)N(CC)CC)n1
InChIInChI=1S/C12H17F2N3O3/c1-4-16(5-2)12(19)17-9(10(13)14)7-8(15-17)11(18)20-6-3/h7,10H,4-6H2,1-3H3
InChIKeyPUYMOBKJNXYJJX-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.31
Rot. Bonds5

About ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate

ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate (PubChem CID 68948220) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate
PubChem CID68948220
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Nameethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)n(C(=O)N(CC)CC)n1
InChIInChI=1S/C12H17F2N3O3/c1-4-16(5-2)12(19)17-9(10(13)14)7-8(15-17)11(18)20-6-3/h7,10H,4-6H2,1-3H3
InChIKeyPUYMOBKJNXYJJX-UHFFFAOYSA-N
XLogP2.31
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-propan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200564
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
3-O-ethyl 1-O-methyl 5-aminopyrazole-1,3-dicarboxylate
CID 11287330
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913
ethyl 2,4-bis(difluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate
CID 121318992
ethyl 5-butan-2-yl-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082487
ethyl 5-(difluoromethyl)-7-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 168655039
ethyl 4-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133090953
ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate
CID 134675985
ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137004177
1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
CID 58646658
ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate
CID 155578659

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate (CID 68948220) is ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(C(F)F)n(C(=O)N(CC)CC)n1.
What is the InChIKey of ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate?
The InChIKey is PUYMOBKJNXYJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-4-16(5-2)12(19)17-9(10(13)14)7-8(15-17)11(18)20-6-3/h7,10H,4-6H2,1-3H3.
What are the key properties of ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate?
ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate has a molecular weight of 289.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 68948220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).