ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate

C25H21F3N4O4S — CID 53341177

IUPACethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate
SMILESCCOC(=O)N(c1cccc(-c2nn(CC)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H21F3N4O4S/c1-3-31-15-19(16-10-12-29-13-11-16)24(30-31)18-6-5-7-21(23(18)28)32(25(33)36-4-2)37(34,35)22-14-17(26)8-9-20(22)27/h5-15H,3-4H2,1-2H3
InChIKeyPCVSMZGKSANOGU-UHFFFAOYSA-N
MW530.53 g/mol
LogP5.40
Rot. Bonds7

About ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate

ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate (PubChem CID 53341177) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate
PubChem CID53341177
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Nameethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate
SMILESCCOC(=O)N(c1cccc(-c2nn(CC)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H21F3N4O4S/c1-3-31-15-19(16-10-12-29-13-11-16)24(30-31)18-6-5-7-21(23(18)28)32(25(33)36-4-2)37(34,35)22-14-17(26)8-9-20(22)27/h5-15H,3-4H2,1-2H3
InChIKeyPCVSMZGKSANOGU-UHFFFAOYSA-N
XLogP5.40
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate?
The IUPAC name of ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate (CID 53341177) is ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate.
What is the SMILES notation for ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate?
The canonical SMILES for ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate is CCOC(=O)N(c1cccc(-c2nn(CC)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate?
The InChIKey is PCVSMZGKSANOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-3-31-15-19(16-10-12-29-13-11-16)24(30-31)18-6-5-7-21(23(18)28)32(25(33)36-4-2)37(34,35)22-14-17(26)8-9-20(22)27/h5-15H,3-4H2,1-2H3.
What are the key properties of ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate?
ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate has a molecular weight of 530.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 53341177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).