ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate

C16H18F2N2O3 — CID 155311060

IUPACethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)nn(-c2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C16H18F2N2O3/c1-4-13-14(15(21)22-5-2)10(3)20(19-13)11-6-8-12(9-7-11)23-16(17)18/h6-9,16H,4-5H2,1-3H3
InChIKeyNMJOEYROHCWONA-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.52
Rot. Bonds6

About ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate

ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate (PubChem CID 155311060) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate
PubChem CID155311060
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nameethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)nn(-c2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C16H18F2N2O3/c1-4-13-14(15(21)22-5-2)10(3)20(19-13)11-6-8-12(9-7-11)23-16(17)18/h6-9,16H,4-5H2,1-3H3
InChIKeyNMJOEYROHCWONA-UHFFFAOYSA-N
XLogP3.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate (CID 155311060) is ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate is CCOC(=O)c1c(CC)nn(-c2ccc(OC(F)F)cc2)c1C.
What is the InChIKey of ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate?
The InChIKey is NMJOEYROHCWONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-4-13-14(15(21)22-5-2)10(3)20(19-13)11-6-8-12(9-7-11)23-16(17)18/h6-9,16H,4-5H2,1-3H3.
What are the key properties of ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 155311060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).