ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate

C15H16F2N2O3 — CID 58567465

IUPACethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)n(C)n(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C15H16F2N2O3/c1-4-22-15(21)13-9(2)18(3)19(14(13)20)8-10-5-6-11(16)12(17)7-10/h5-7H,4,8H2,1-3H3
InChIKeyBLLFCYCKEQUZNW-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.00
Rot. Bonds4

About ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate

ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate (PubChem CID 58567465) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate
PubChem CID58567465
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Nameethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)n(C)n(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C15H16F2N2O3/c1-4-22-15(21)13-9(2)18(3)19(14(13)20)8-10-5-6-11(16)12(17)7-10/h5-7H,4,8H2,1-3H3
InChIKeyBLLFCYCKEQUZNW-UHFFFAOYSA-N
XLogP2.00
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate (CID 58567465) is ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate is CCOC(=O)c1c(C)n(C)n(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate?
The InChIKey is BLLFCYCKEQUZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c1-4-22-15(21)13-9(2)18(3)19(14(13)20)8-10-5-6-11(16)12(17)7-10/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate?
ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate has a molecular weight of 310.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate is sourced from PubChem (CID 58567465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).