N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide

C14H12F5N3O3S — CID 19932088

IUPACN,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1ccc(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C14H12F5N3O3S/c1-3-21(4-2)14(23)22-6-5-7(20-22)26(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h5-6H,3-4H2,1-2H3
InChIKeyWHRCDNIWHCXTAV-UHFFFAOYSA-N
MW397.33 g/mol
LogP2.72
Rot. Bonds4

About N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide

N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide (PubChem CID 19932088) has the molecular formula C14H12F5N3O3S and a molecular weight of 397.33 g/mol. Its IUPAC name is N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide
PubChem CID19932088
Molecular FormulaC14H12F5N3O3S
Molecular Weight397.33 g/mol
Exact Mass397.05
IUPAC NameN,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1ccc(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C14H12F5N3O3S/c1-3-21(4-2)14(23)22-6-5-7(20-22)26(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h5-6H,3-4H2,1-2H3
InChIKeyWHRCDNIWHCXTAV-UHFFFAOYSA-N
XLogP2.72
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide?
The IUPAC name of N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide (CID 19932088) is N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide.
What is the SMILES notation for N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide?
The canonical SMILES for N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide is CCN(CC)C(=O)n1ccc(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide?
The InChIKey is WHRCDNIWHCXTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3O3S/c1-3-21(4-2)14(23)22-6-5-7(20-22)26(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h5-6H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide?
N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide has a molecular weight of 397.33 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrazole-1-carboxamide is sourced from PubChem (CID 19932088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).