ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate

C11H16F2N2O2 — CID 55175786

IUPACethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(C)C)c1C(F)F
InChIInChI=1S/C11H16F2N2O2/c1-4-17-11(16)8-5-14-15(6-7(2)3)9(8)10(12)13/h5,7,10H,4,6H2,1-3H3
InChIKeyFGCFMJDQDPWQMW-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.65
Rot. Bonds5

About ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 55175786) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID55175786
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Nameethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(C)C)c1C(F)F
InChIInChI=1S/C11H16F2N2O2/c1-4-17-11(16)8-5-14-15(6-7(2)3)9(8)10(12)13/h5,7,10H,4,6H2,1-3H3
InChIKeyFGCFMJDQDPWQMW-UHFFFAOYSA-N
XLogP2.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
CID 63235025
ethyl 5-amino-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 43145818
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate
CID 63235032
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067
ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate
CID 96525670
ethyl 1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazole-4-carboxylate
CID 55173850
ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate
CID 56575906
ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235195
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 56575572
ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
CID 56575570

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 55175786) is ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(C)C)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is FGCFMJDQDPWQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-4-17-11(16)8-5-14-15(6-7(2)3)9(8)10(12)13/h5,7,10H,4,6H2,1-3H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55175786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).