ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate

C18H19F4N3O4S — CID 155576563

IUPACethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(O)c2ccc(N3CCC(F)(F)C3)cc2F)c(OC)nn1SF
InChIInChI=1S/C18H19F4N3O4S/c1-3-29-17(27)14-13(16(28-2)23-25(14)30-22)15(26)11-5-4-10(8-12(11)19)24-7-6-18(20,21)9-24/h4-5,8,15,26H,3,6-7,9H2,1-2H3
InChIKeyFRWZEJYWBKNTBK-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.52
Rot. Bonds7

About ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate

ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate (PubChem CID 155576563) has the molecular formula C18H19F4N3O4S and a molecular weight of 449.43 g/mol. Its IUPAC name is ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate
PubChem CID155576563
Molecular FormulaC18H19F4N3O4S
Molecular Weight449.43 g/mol
Exact Mass449.10
IUPAC Nameethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(O)c2ccc(N3CCC(F)(F)C3)cc2F)c(OC)nn1SF
InChIInChI=1S/C18H19F4N3O4S/c1-3-29-17(27)14-13(16(28-2)23-25(14)30-22)15(26)11-5-4-10(8-12(11)19)24-7-6-18(20,21)9-24/h4-5,8,15,26H,3,6-7,9H2,1-2H3
InChIKeyFRWZEJYWBKNTBK-UHFFFAOYSA-N
XLogP3.52
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate (CID 155576563) is ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate is CCOC(=O)c1c(C(O)c2ccc(N3CCC(F)(F)C3)cc2F)c(OC)nn1SF.
What is the InChIKey of ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate?
The InChIKey is FRWZEJYWBKNTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O4S/c1-3-29-17(27)14-13(16(28-2)23-25(14)30-22)15(26)11-5-4-10(8-12(11)19)24-7-6-18(20,21)9-24/h4-5,8,15,26H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate?
ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate is sourced from PubChem (CID 155576563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).