ethyl 1-(difluoromethyl)pyrazole-4-carboxylate

C7H8F2N2O2 — CID 14616551

IUPACethyl 1-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(F)F)c1
InChIInChI=1S/C7H8F2N2O2/c1-2-13-6(12)5-3-10-11(4-5)7(8)9/h3-4,7H,2H2,1H3
InChIKeyGDQVXTACQLHVPB-UHFFFAOYSA-N
MW190.15 g/mol
LogP1.45
Rot. Bonds3

About ethyl 1-(difluoromethyl)pyrazole-4-carboxylate

ethyl 1-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 14616551) has the molecular formula C7H8F2N2O2 and a molecular weight of 190.15 g/mol. Its IUPAC name is ethyl 1-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(difluoromethyl)pyrazole-4-carboxylate
PubChem CID14616551
Molecular FormulaC7H8F2N2O2
Molecular Weight190.15 g/mol
Exact Mass190.06
IUPAC Nameethyl 1-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(F)F)c1
InChIInChI=1S/C7H8F2N2O2/c1-2-13-6(12)5-3-10-11(4-5)7(8)9/h3-4,7H,2H2,1H3
InChIKeyGDQVXTACQLHVPB-UHFFFAOYSA-N
XLogP1.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-1-methyl-1H-pyrazole-4-carboxylate
CID 252927
methyl 1-methyl-1H-pyrazole-4-carboxylate
CID 10130004
ethyl 1-methyl-1H-pyrazole-4-carboxylate
CID 11116265
Ethyl 5-Chloro-1-methyl-1H-pyrazole-4-carboxylate
CID 2758821
1-(2,2,2-Trifluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 16490804
2-(4-(methoxycarbonyl)-1H-pyrazol-1-yl)acetic acid
CID 19576734
1-(2,2-difluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 19622816
ethyl 5-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylate
CID 22831608
1-(difluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 33781818
1-(2-methoxyethyl)-1H-pyrazole-4-carboxylic acid
CID 43565279
Ethyl 5-Bromo-1-methyl-1H-pyrazole-4-carboxylate
CID 53302113
1-(3,3,3-trifluoropropyl)-1H-pyrazole-4-carboxylic acid
CID 64565696

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(difluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(difluoromethyl)pyrazole-4-carboxylate (CID 14616551) is ethyl 1-(difluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(difluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(difluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(F)F)c1.
What is the InChIKey of ethyl 1-(difluoromethyl)pyrazole-4-carboxylate?
The InChIKey is GDQVXTACQLHVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2/c1-2-13-6(12)5-3-10-11(4-5)7(8)9/h3-4,7H,2H2,1H3.
What are the key properties of ethyl 1-(difluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 190.15 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 14616551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).