N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

C16H18F6N4O2S — CID 59339318

IUPACN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(CC)C=N1
InChIInChI=1S/C16H18F6N4O2S/c1-3-10-8-24-26(9-10)14(23-4-2)25-29(27,28)13-6-11(15(17,18)19)5-12(7-13)16(20,21)22/h5-8,10H,3-4,9H2,1-2H3,(H,23,25)
InChIKeyDMBYCXRERYFOOF-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.71
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 59339318) has the molecular formula C16H18F6N4O2S and a molecular weight of 444.40 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID59339318
Molecular FormulaC16H18F6N4O2S
Molecular Weight444.40 g/mol
Exact Mass444.11
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(CC)C=N1
InChIInChI=1S/C16H18F6N4O2S/c1-3-10-8-24-26(9-10)14(23-4-2)25-29(27,28)13-6-11(15(17,18)19)5-12(7-13)16(20,21)22/h5-8,10H,3-4,9H2,1-2H3,(H,23,25)
InChIKeyDMBYCXRERYFOOF-UHFFFAOYSA-N
XLogP3.71
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.71
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-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (CID 59339318) is N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(CC)C=N1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is DMBYCXRERYFOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N4O2S/c1-3-10-8-24-26(9-10)14(23-4-2)25-29(27,28)13-6-11(15(17,18)19)5-12(7-13)16(20,21)22/h5-8,10H,3-4,9H2,1-2H3,(H,23,25).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 444.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 59339318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).