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

C17H24ClFN4O2S — CID 59365058

IUPACN-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide
SMILESCCCC1(CCF)C=NN(/C(=N\CC)NS(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C17H24ClFN4O2S/c1-3-8-17(9-10-19)12-21-23(13-17)16(20-4-2)22-26(24,25)15-7-5-6-14(18)11-15/h5-7,11-12H,3-4,8-10,13H2,1-2H3,(H,20,22)
InChIKeyWRZVRYBOGGAJDP-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.44
Rot. Bonds7

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

N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide (PubChem CID 59365058) has the molecular formula C17H24ClFN4O2S and a molecular weight of 402.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide
PubChem CID59365058
Molecular FormulaC17H24ClFN4O2S
Molecular Weight402.92 g/mol
Exact Mass402.13
IUPAC NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide
SMILESCCCC1(CCF)C=NN(/C(=N\CC)NS(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C17H24ClFN4O2S/c1-3-8-17(9-10-19)12-21-23(13-17)16(20-4-2)22-26(24,25)15-7-5-6-14(18)11-15/h5-7,11-12H,3-4,8-10,13H2,1-2H3,(H,20,22)
InChIKeyWRZVRYBOGGAJDP-UHFFFAOYSA-N
XLogP3.44
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.44
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-propyl-3H-pyrazole-2-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide (CID 59365058) is N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide is CCCC1(CCF)C=NN(/C(=N\CC)NS(=O)(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide?
The InChIKey is WRZVRYBOGGAJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN4O2S/c1-3-8-17(9-10-19)12-21-23(13-17)16(20-4-2)22-26(24,25)15-7-5-6-14(18)11-15/h5-7,11-12H,3-4,8-10,13H2,1-2H3,(H,20,22).
What are the key properties of N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide?
N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-(2-fluoroethyl)-4-propyl-3H-pyrazole-2-carboximidamide has a molecular weight of 402.92 g/mol, XLogP of 3.44, 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-propyl-3H-pyrazole-2-carboximidamide is sourced from PubChem (CID 59365058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).