1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one

C25H36ClN3O3S — CID 158510373

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc(C(C)N(C)C)n(C2CC2)n1
InChIInChI=1S/C25H36ClN3O3S/c1-15(2)21-10-18(26)11-22(16(3)4)23(21)12-20(30)14-33(31,32)25-13-24(17(5)28(6)7)29(27-25)19-8-9-19/h10-11,13,15-17,19H,8-9,12,14H2,1-7H3
InChIKeyAERHHBZFDNHADO-UHFFFAOYSA-N
MW494.10 g/mol
LogP5.33
Rot. Bonds10

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one (PubChem CID 158510373) has the molecular formula C25H36ClN3O3S and a molecular weight of 494.10 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one
PubChem CID158510373
Molecular FormulaC25H36ClN3O3S
Molecular Weight494.10 g/mol
Exact Mass493.22
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc(C(C)N(C)C)n(C2CC2)n1
InChIInChI=1S/C25H36ClN3O3S/c1-15(2)21-10-18(26)11-22(16(3)4)23(21)12-20(30)14-33(31,32)25-13-24(17(5)28(6)7)29(27-25)19-8-9-19/h10-11,13,15-17,19H,8-9,12,14H2,1-7H3
InChIKeyAERHHBZFDNHADO-UHFFFAOYSA-N
XLogP5.33
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.10
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one (CID 158510373) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one is CC(C)c1cc(Cl)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc(C(C)N(C)C)n(C2CC2)n1.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one?
The InChIKey is AERHHBZFDNHADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O3S/c1-15(2)21-10-18(26)11-22(16(3)4)23(21)12-20(30)14-33(31,32)25-13-24(17(5)28(6)7)29(27-25)19-8-9-19/h10-11,13,15-17,19H,8-9,12,14H2,1-7H3.
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one has a molecular weight of 494.10 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylpropan-2-one is sourced from PubChem (CID 158510373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).