5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one

C19H25N3O4S — CID 58658341

IUPAC5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one
SMILESCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C
InChIInChI=1S/C19H25N3O4S/c1-5-10-20-16-11(2)13(8-9-14(16)27(4,25)26)18(23)15-17(12-6-7-12)21-22(3)19(15)24/h8-9,12,20-21H,5-7,10H2,1-4H3
InChIKeyFOYCALSUMONDDN-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.36
Rot. Bonds7

About 5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one

5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one (PubChem CID 58658341) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one
PubChem CID58658341
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one
SMILESCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C
InChIInChI=1S/C19H25N3O4S/c1-5-10-20-16-11(2)13(8-9-14(16)27(4,25)26)18(23)15-17(12-6-7-12)21-22(3)19(15)24/h8-9,12,20-21H,5-7,10H2,1-4H3
InChIKeyFOYCALSUMONDDN-UHFFFAOYSA-N
XLogP2.36
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one (CID 58658341) is 5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one is CCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C.
What is the InChIKey of 5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one?
The InChIKey is FOYCALSUMONDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-5-10-20-16-11(2)13(8-9-14(16)27(4,25)26)18(23)15-17(12-6-7-12)21-22(3)19(15)24/h8-9,12,20-21H,5-7,10H2,1-4H3.
What are the key properties of 5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one?
5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one has a molecular weight of 391.49 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58658341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).