ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate

C21H18F4N2O4 — CID 19586920

IUPACethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H18F4N2O4/c1-2-29-19(28)12-27-18(14-5-9-16(10-6-14)31-21(24)25)11-17(26-27)13-3-7-15(8-4-13)30-20(22)23/h3-11,20-21H,2,12H2,1H3
InChIKeyGNEJRLNLXKYFSN-UHFFFAOYSA-N
MW438.38 g/mol
LogP4.98
Rot. Bonds9

About ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate

ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate (PubChem CID 19586920) has the molecular formula C21H18F4N2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate
PubChem CID19586920
Molecular FormulaC21H18F4N2O4
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC Nameethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H18F4N2O4/c1-2-29-19(28)12-27-18(14-5-9-16(10-6-14)31-21(24)25)11-17(26-27)13-3-7-15(8-4-13)30-20(22)23/h3-11,20-21H,2,12H2,1H3
InChIKeyGNEJRLNLXKYFSN-UHFFFAOYSA-N
XLogP4.98
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate (CID 19586920) is ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate?
The InChIKey is GNEJRLNLXKYFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O4/c1-2-29-19(28)12-27-18(14-5-9-16(10-6-14)31-21(24)25)11-17(26-27)13-3-7-15(8-4-13)30-20(22)23/h3-11,20-21H,2,12H2,1H3.
What are the key properties of ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate?
ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate has a molecular weight of 438.38 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis[4-(difluoromethoxy)phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 19586920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).