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

C14H12F5N3OS — CID 19931958

IUPACN,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1ccc(Sc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C14H12F5N3OS/c1-3-21(4-2)14(23)22-6-5-7(20-22)24-13-11(18)9(16)8(15)10(17)12(13)19/h5-6H,3-4H2,1-2H3
InChIKeyZHZZVYUOXGRSMX-UHFFFAOYSA-N
MW365.33 g/mol
LogP4.04
Rot. Bonds4

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

N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide (PubChem CID 19931958) has the molecular formula C14H12F5N3OS and a molecular weight of 365.33 g/mol. Its IUPAC name is N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide
PubChem CID19931958
Molecular FormulaC14H12F5N3OS
Molecular Weight365.33 g/mol
Exact Mass365.06
IUPAC NameN,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1ccc(Sc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C14H12F5N3OS/c1-3-21(4-2)14(23)22-6-5-7(20-22)24-13-11(18)9(16)8(15)10(17)12(13)19/h5-6H,3-4H2,1-2H3
InChIKeyZHZZVYUOXGRSMX-UHFFFAOYSA-N
XLogP4.04
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)sulfanylpyrazole-1-carboxamide?
The IUPAC name of N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide (CID 19931958) is N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide.
What is the SMILES notation for N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide?
The canonical SMILES for N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide is CCN(CC)C(=O)n1ccc(Sc2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide?
The InChIKey is ZHZZVYUOXGRSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3OS/c1-3-21(4-2)14(23)22-6-5-7(20-22)24-13-11(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)sulfanylpyrazole-1-carboxamide?
N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide has a molecular weight of 365.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazole-1-carboxamide is sourced from PubChem (CID 19931958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).