ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate

C8H12F2N2O2 — CID 163855991

IUPACethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(C)CC1C(F)F
InChIInChI=1S/C8H12F2N2O2/c1-3-14-8(13)6-5(7(9)10)4-12(2)11-6/h5,7H,3-4H2,1-2H3
InChIKeyOYISXOSEMZWYRT-UHFFFAOYSA-N
MW206.19 g/mol
LogP0.73
Rot. Bonds3

About ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate

ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 163855991) has the molecular formula C8H12F2N2O2 and a molecular weight of 206.19 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID163855991
Molecular FormulaC8H12F2N2O2
Molecular Weight206.19 g/mol
Exact Mass206.09
IUPAC Nameethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(C)CC1C(F)F
InChIInChI=1S/C8H12F2N2O2/c1-3-14-8(13)6-5(7(9)10)4-12(2)11-6/h5,7H,3-4H2,1-2H3
InChIKeyOYISXOSEMZWYRT-UHFFFAOYSA-N
XLogP0.73
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate (CID 163855991) is ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(C)CC1C(F)F.
What is the InChIKey of ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is OYISXOSEMZWYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O2/c1-3-14-8(13)6-5(7(9)10)4-12(2)11-6/h5,7H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 206.19 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 163855991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).