N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide

C14H16ClF3N4O2S — CID 56595664

IUPACN-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC1C=NN(/C(=N\CC(F)(F)F)NS(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C14H16ClF3N4O2S/c1-2-10-7-20-22(8-10)13(19-9-14(16,17)18)21-25(23,24)12-5-3-4-11(15)6-12/h3-7,10H,2,8-9H2,1H3,(H,19,21)
InChIKeyFAKXRNFNMLWCEA-UHFFFAOYSA-N
MW396.82 g/mol
LogP2.86
Rot. Bonds4

About N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide

N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 56595664) has the molecular formula C14H16ClF3N4O2S and a molecular weight of 396.82 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID56595664
Molecular FormulaC14H16ClF3N4O2S
Molecular Weight396.82 g/mol
Exact Mass396.06
IUPAC NameN-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC1C=NN(/C(=N\CC(F)(F)F)NS(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C14H16ClF3N4O2S/c1-2-10-7-20-22(8-10)13(19-9-14(16,17)18)21-25(23,24)12-5-3-4-11(15)6-12/h3-7,10H,2,8-9H2,1H3,(H,19,21)
InChIKeyFAKXRNFNMLWCEA-UHFFFAOYSA-N
XLogP2.86
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 52.86
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-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide (CID 56595664) is N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide is CCC1C=NN(/C(=N\CC(F)(F)F)NS(=O)(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is FAKXRNFNMLWCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4O2S/c1-2-10-7-20-22(8-10)13(19-9-14(16,17)18)21-25(23,24)12-5-3-4-11(15)6-12/h3-7,10H,2,8-9H2,1H3,(H,19,21).
What are the key properties of N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide?
N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 396.82 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-(2,2,2-trifluoroethyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 56595664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).