N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide

C18H21ClF6N4O2S — CID 89060180

IUPACN-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CCC(F)(F)F)(CCC(F)(F)F)C=N1
InChIInChI=1S/C18H21ClF6N4O2S/c1-2-26-15(28-32(30,31)14-5-3-4-13(19)10-14)29-12-16(11-27-29,6-8-17(20,21)22)7-9-18(23,24)25/h3-5,10-11H,2,6-9,12H2,1H3,(H,26,28)
InChIKeyOHKXIJLSTFNJNQ-UHFFFAOYSA-N
MW506.90 g/mol
LogP4.97
Rot. Bonds7

About N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide

N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide (PubChem CID 89060180) has the molecular formula C18H21ClF6N4O2S and a molecular weight of 506.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide
PubChem CID89060180
Molecular FormulaC18H21ClF6N4O2S
Molecular Weight506.90 g/mol
Exact Mass506.10
IUPAC NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CCC(F)(F)F)(CCC(F)(F)F)C=N1
InChIInChI=1S/C18H21ClF6N4O2S/c1-2-26-15(28-32(30,31)14-5-3-4-13(19)10-14)29-12-16(11-27-29,6-8-17(20,21)22)7-9-18(23,24)25/h3-5,10-11H,2,6-9,12H2,1H3,(H,26,28)
InChIKeyOHKXIJLSTFNJNQ-UHFFFAOYSA-N
XLogP4.97
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide (CID 89060180) is N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CCC(F)(F)F)(CCC(F)(F)F)C=N1.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide?
The InChIKey is OHKXIJLSTFNJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF6N4O2S/c1-2-26-15(28-32(30,31)14-5-3-4-13(19)10-14)29-12-16(11-27-29,6-8-17(20,21)22)7-9-18(23,24)25/h3-5,10-11H,2,6-9,12H2,1H3,(H,26,28).
What are the key properties of N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide?
N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide has a molecular weight of 506.90 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)sulfonyl-N'-ethyl-4,4-bis(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide is sourced from PubChem (CID 89060180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).