3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid

C29H25Cl2F6N3O5S — CID 146242505

IUPAC3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid
SMILESCN(CCCS(=O)(=O)c1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3c(Cl)cccc3Cl)cc2)c1)C(=O)O
InChIInChI=1S/C29H25Cl2F6N3O5S/c1-39(26(41)42)13-4-14-46(44,45)20-6-2-5-19(15-20)17-9-11-18(12-10-17)23-16-24(27(43,28(32,33)34)29(35,36)37)38-40(23)25-21(30)7-3-8-22(25)31/h2-3,5-12,15,23,43H,4,13-14,16H2,1H3,(H,41,42)
InChIKeyWUGTZVJEODHPAY-UHFFFAOYSA-N
MW712.50 g/mol
LogP7.60
Rot. Bonds9

About 3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid

3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid (PubChem CID 146242505) has the molecular formula C29H25Cl2F6N3O5S and a molecular weight of 712.50 g/mol. Its IUPAC name is 3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid.

Molecular Properties

Compound Name3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid
PubChem CID146242505
Molecular FormulaC29H25Cl2F6N3O5S
Molecular Weight712.50 g/mol
Exact Mass711.08
IUPAC Name3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid
SMILESCN(CCCS(=O)(=O)c1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3c(Cl)cccc3Cl)cc2)c1)C(=O)O
InChIInChI=1S/C29H25Cl2F6N3O5S/c1-39(26(41)42)13-4-14-46(44,45)20-6-2-5-19(15-20)17-9-11-18(12-10-17)23-16-24(27(43,28(32,33)34)29(35,36)37)38-40(23)25-21(30)7-3-8-22(25)31/h2-3,5-12,15,23,43H,4,13-14,16H2,1H3,(H,41,42)
InChIKeyWUGTZVJEODHPAY-UHFFFAOYSA-N
XLogP7.60
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.50
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid?
The IUPAC name of 3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid (CID 146242505) is 3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid.
What is the SMILES notation for 3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid?
The canonical SMILES for 3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid is CN(CCCS(=O)(=O)c1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3c(Cl)cccc3Cl)cc2)c1)C(=O)O.
What is the InChIKey of 3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid?
The InChIKey is WUGTZVJEODHPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F6N3O5S/c1-39(26(41)42)13-4-14-46(44,45)20-6-2-5-19(15-20)17-9-11-18(12-10-17)23-16-24(27(43,28(32,33)34)29(35,36)37)38-40(23)25-21(30)7-3-8-22(25)31/h2-3,5-12,15,23,43H,4,13-14,16H2,1H3,(H,41,42).
What are the key properties of 3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid?
3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid has a molecular weight of 712.50 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]sulfonylpropyl-methylcarbamic acid is sourced from PubChem (CID 146242505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).