1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one

C24H34FN3O3S — CID 157190628

IUPAC1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc(CN(C)C)n(C2CC2)n1
InChIInChI=1S/C24H34FN3O3S/c1-15(2)21-9-17(25)10-22(16(3)4)23(21)12-20(29)14-32(30,31)24-11-19(13-27(5)6)28(26-24)18-7-8-18/h9-11,15-16,18H,7-8,12-14H2,1-6H3
InChIKeyOMCCRZVWBVXXKM-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.25
Rot. Bonds10

About 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one

1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (PubChem CID 157190628) has the molecular formula C24H34FN3O3S and a molecular weight of 463.62 g/mol. Its IUPAC name is 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
PubChem CID157190628
Molecular FormulaC24H34FN3O3S
Molecular Weight463.62 g/mol
Exact Mass463.23
IUPAC Name1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc(CN(C)C)n(C2CC2)n1
InChIInChI=1S/C24H34FN3O3S/c1-15(2)21-9-17(25)10-22(16(3)4)23(21)12-20(29)14-32(30,31)24-11-19(13-27(5)6)28(26-24)18-7-8-18/h9-11,15-16,18H,7-8,12-14H2,1-6H3
InChIKeyOMCCRZVWBVXXKM-UHFFFAOYSA-N
XLogP4.25
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (CID 157190628) is 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc(CN(C)C)n(C2CC2)n1.
What is the InChIKey of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The InChIKey is OMCCRZVWBVXXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O3S/c1-15(2)21-9-17(25)10-22(16(3)4)23(21)12-20(29)14-32(30,31)24-11-19(13-27(5)6)28(26-24)18-7-8-18/h9-11,15-16,18H,7-8,12-14H2,1-6H3.
What are the key properties of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one has a molecular weight of 463.62 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 157190628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).