5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane

C31H40Cl2F3N3S — CID 169235455

IUPAC5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane
SMILESCC.CC.CC.CC.FC(F)(F)c1ccc(SN=C(Cl)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C23H16Cl2F3N3S.4C2H6/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-31(29-21)22(25)30-32-19-12-8-17(9-13-19)23(26,27)28;4*1-2/h1-13,20H,14H2;4*1-2H3
InChIKeyMQNPBIKJQYBOEQ-UHFFFAOYSA-N
MW614.65 g/mol
LogP11.57
Rot. Bonds4

About 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane

5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane (PubChem CID 169235455) has the molecular formula C31H40Cl2F3N3S and a molecular weight of 614.65 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane
PubChem CID169235455
Molecular FormulaC31H40Cl2F3N3S
Molecular Weight614.65 g/mol
Exact Mass613.23
IUPAC Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane
SMILESCC.CC.CC.CC.FC(F)(F)c1ccc(SN=C(Cl)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C23H16Cl2F3N3S.4C2H6/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-31(29-21)22(25)30-32-19-12-8-17(9-13-19)23(26,27)28;4*1-2/h1-13,20H,14H2;4*1-2H3
InChIKeyMQNPBIKJQYBOEQ-UHFFFAOYSA-N
XLogP11.57
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
CID 169188823
CID 166135599
CID 166135599
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
CID 155321429
6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 169188832
methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 169235169
methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate
CID 169188935
2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid
CID 24866397
(2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 175679553
(4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 169235370
ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 169235278
5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
CID 165011025
5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11409827

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane?
The IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane (CID 169235455) is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane.
What is the SMILES notation for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane?
The canonical SMILES for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane is CC.CC.CC.CC.FC(F)(F)c1ccc(SN=C(Cl)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane?
The InChIKey is MQNPBIKJQYBOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3S.4C2H6/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-31(29-21)22(25)30-32-19-12-8-17(9-13-19)23(26,27)28;4*1-2/h1-13,20H,14H2;4*1-2H3.
What are the key properties of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane?
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane has a molecular weight of 614.65 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane is sourced from PubChem (CID 169235455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).