ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C8H10F2N2O2 — CID 11644126

IUPACethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C8H10F2N2O2/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10/h4,7H,3H2,1-2H3
InChIKeyMRQQMVMIANXDKC-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.53
Rot. Bonds3

About ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 11644126) has the molecular formula C8H10F2N2O2 and a molecular weight of 204.18 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID11644126
Molecular FormulaC8H10F2N2O2
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Nameethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C8H10F2N2O2/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10/h4,7H,3H2,1-2H3
InChIKeyMRQQMVMIANXDKC-UHFFFAOYSA-N
XLogP1.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 11644126) is ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is MRQQMVMIANXDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10/h4,7H,3H2,1-2H3.
What are the key properties of ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 204.18 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 11644126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).