2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid

C19H14F2N4O4S — CID 68927530

IUPAC2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid
SMILESN#Cc1cccc(S(=O)(=O)c2cc(CCNC(=O)O)nn2-c2cc(F)ccc2F)c1
InChIInChI=1S/C19H14F2N4O4S/c20-13-4-5-16(21)17(9-13)25-18(10-14(24-25)6-7-23-19(26)27)30(28,29)15-3-1-2-12(8-15)11-22/h1-5,8-10,23H,6-7H2,(H,26,27)
InChIKeyABIXBDOUCCQIQR-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.67
Rot. Bonds6

About 2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid

2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid (PubChem CID 68927530) has the molecular formula C19H14F2N4O4S and a molecular weight of 432.41 g/mol. Its IUPAC name is 2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid
PubChem CID68927530
Molecular FormulaC19H14F2N4O4S
Molecular Weight432.41 g/mol
Exact Mass432.07
IUPAC Name2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid
SMILESN#Cc1cccc(S(=O)(=O)c2cc(CCNC(=O)O)nn2-c2cc(F)ccc2F)c1
InChIInChI=1S/C19H14F2N4O4S/c20-13-4-5-16(21)17(9-13)25-18(10-14(24-25)6-7-23-19(26)27)30(28,29)15-3-1-2-12(8-15)11-22/h1-5,8-10,23H,6-7H2,(H,26,27)
InChIKeyABIXBDOUCCQIQR-UHFFFAOYSA-N
XLogP2.67
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid (CID 68927530) is 2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid is N#Cc1cccc(S(=O)(=O)c2cc(CCNC(=O)O)nn2-c2cc(F)ccc2F)c1.
What is the InChIKey of 2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid?
The InChIKey is ABIXBDOUCCQIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O4S/c20-13-4-5-16(21)17(9-13)25-18(10-14(24-25)6-7-23-19(26)27)30(28,29)15-3-1-2-12(8-15)11-22/h1-5,8-10,23H,6-7H2,(H,26,27).
What are the key properties of 2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid?
2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid has a molecular weight of 432.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-cyanophenyl)sulfonyl-1-(2,5-difluorophenyl)pyrazol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 68927530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).