N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

C14H18F2N4OS — CID 143647203

IUPACN-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)c1cc(F)cc(F)c1)N1CC(CC)C=N1
InChIInChI=1S/C14H18F2N4OS/c1-3-10-8-18-20(9-10)14(17-4-2)19-22(21)13-6-11(15)5-12(16)7-13/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyCCXLQRYDYWQGLG-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.28
Rot. Bonds4

About N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 143647203) has the molecular formula C14H18F2N4OS and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID143647203
Molecular FormulaC14H18F2N4OS
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC NameN-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)c1cc(F)cc(F)c1)N1CC(CC)C=N1
InChIInChI=1S/C14H18F2N4OS/c1-3-10-8-18-20(9-10)14(17-4-2)19-22(21)13-6-11(15)5-12(16)7-13/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyCCXLQRYDYWQGLG-UHFFFAOYSA-N
XLogP2.28
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (CID 143647203) is N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)c1cc(F)cc(F)c1)N1CC(CC)C=N1.
What is the InChIKey of N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is CCXLQRYDYWQGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4OS/c1-3-10-8-18-20(9-10)14(17-4-2)19-22(21)13-6-11(15)5-12(16)7-13/h5-8,10H,3-4,9H2,1-2H3,(H,17,19).
What are the key properties of N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 328.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)sulfinyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 143647203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).