5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one

C23H27N3O4S — CID 134339033

IUPAC5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one
SMILESCCCn1cc(-n2cc(-c3ccc(S(=O)(=O)CC4(CO)CC4)cc3C)cn2)ccc1=O
InChIInChI=1S/C23H27N3O4S/c1-3-10-25-14-19(4-7-22(25)28)26-13-18(12-24-26)21-6-5-20(11-17(21)2)31(29,30)16-23(15-27)8-9-23/h4-7,11-14,27H,3,8-10,15-16H2,1-2H3
InChIKeyAEWDZKYBIKCREV-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.97
Rot. Bonds8

About 5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one

5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one (PubChem CID 134339033) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one
PubChem CID134339033
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one
SMILESCCCn1cc(-n2cc(-c3ccc(S(=O)(=O)CC4(CO)CC4)cc3C)cn2)ccc1=O
InChIInChI=1S/C23H27N3O4S/c1-3-10-25-14-19(4-7-22(25)28)26-13-18(12-24-26)21-6-5-20(11-17(21)2)31(29,30)16-23(15-27)8-9-23/h4-7,11-14,27H,3,8-10,15-16H2,1-2H3
InChIKeyAEWDZKYBIKCREV-UHFFFAOYSA-N
XLogP2.97
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one?
The IUPAC name of 5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one (CID 134339033) is 5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one.
What is the SMILES notation for 5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one?
The canonical SMILES for 5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one is CCCn1cc(-n2cc(-c3ccc(S(=O)(=O)CC4(CO)CC4)cc3C)cn2)ccc1=O.
What is the InChIKey of 5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one?
The InChIKey is AEWDZKYBIKCREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-3-10-25-14-19(4-7-22(25)28)26-13-18(12-24-26)21-6-5-20(11-17(21)2)31(29,30)16-23(15-27)8-9-23/h4-7,11-14,27H,3,8-10,15-16H2,1-2H3.
What are the key properties of 5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one?
5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one has a molecular weight of 441.55 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfonyl]-2-methylphenyl]pyrazol-1-yl]-1-propylpyridin-2-one is sourced from PubChem (CID 134339033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).