N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

C14H18ClFN4O2S — CID 56593645

IUPACN-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1F)N1CC(CC)C=N1
InChIInChI=1S/C14H18ClFN4O2S/c1-3-10-8-18-20(9-10)14(17-4-2)19-23(21,22)12-7-5-6-11(15)13(12)16/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyUHCOWMHLMCHVAH-UHFFFAOYSA-N
MW360.84 g/mol
LogP2.46
Rot. Bonds4

About N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 56593645) has the molecular formula C14H18ClFN4O2S and a molecular weight of 360.84 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID56593645
Molecular FormulaC14H18ClFN4O2S
Molecular Weight360.84 g/mol
Exact Mass360.08
IUPAC NameN-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1F)N1CC(CC)C=N1
InChIInChI=1S/C14H18ClFN4O2S/c1-3-10-8-18-20(9-10)14(17-4-2)19-23(21,22)12-7-5-6-11(15)13(12)16/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyUHCOWMHLMCHVAH-UHFFFAOYSA-N
XLogP2.46
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.46
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-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (CID 56593645) is N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1cccc(Cl)c1F)N1CC(CC)C=N1.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is UHCOWMHLMCHVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN4O2S/c1-3-10-8-18-20(9-10)14(17-4-2)19-23(21,22)12-7-5-6-11(15)13(12)16/h5-8,10H,3-4,9H2,1-2H3,(H,17,19).
What are the key properties of N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 360.84 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 56593645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).