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

C17H21ClF4N4O2S — CID 90147735

IUPACN-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CCF)(CCC(F)(F)F)C=N1
InChIInChI=1S/C17H21ClF4N4O2S/c1-2-23-15(25-29(27,28)14-5-3-4-13(18)10-14)26-12-16(8-9-19,11-24-26)6-7-17(20,21)22/h3-5,10-11H,2,6-9,12H2,1H3,(H,23,25)
InChIKeyZTMPFLYJZOAYGI-UHFFFAOYSA-N
MW456.89 g/mol
LogP3.98
Rot. Bonds7

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

N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide (PubChem CID 90147735) has the molecular formula C17H21ClF4N4O2S and a molecular weight of 456.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide
PubChem CID90147735
Molecular FormulaC17H21ClF4N4O2S
Molecular Weight456.89 g/mol
Exact Mass456.10
IUPAC NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CCF)(CCC(F)(F)F)C=N1
InChIInChI=1S/C17H21ClF4N4O2S/c1-2-23-15(25-29(27,28)14-5-3-4-13(18)10-14)26-12-16(8-9-19,11-24-26)6-7-17(20,21)22/h3-5,10-11H,2,6-9,12H2,1H3,(H,23,25)
InChIKeyZTMPFLYJZOAYGI-UHFFFAOYSA-N
XLogP3.98
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 53.98
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide (CID 90147735) is N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC(CCF)(CCC(F)(F)F)C=N1.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide?
The InChIKey is ZTMPFLYJZOAYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF4N4O2S/c1-2-23-15(25-29(27,28)14-5-3-4-13(18)10-14)26-12-16(8-9-19,11-24-26)6-7-17(20,21)22/h3-5,10-11H,2,6-9,12H2,1H3,(H,23,25).
What are the key properties of N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide?
N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide has a molecular weight of 456.89 g/mol, XLogP of 3.98, 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-(2-fluoroethyl)-4-(3,3,3-trifluoropropyl)-3H-pyrazole-2-carboximidamide is sourced from PubChem (CID 90147735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).