4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

C17H20FN3O4S — CID 145492962

IUPAC4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCN(CC1CC1)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1F
InChIInChI=1S/C17H20FN3O4S/c1-20(9-10-4-5-10)15-13(26(3,24)25)7-6-11(14(15)18)16(22)12-8-19-21(2)17(12)23/h6-8,10,19H,4-5,9H2,1-3H3
InChIKeyYETPBDVWBPPUFL-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.33
Rot. Bonds6

About 4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 145492962) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID145492962
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCN(CC1CC1)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1F
InChIInChI=1S/C17H20FN3O4S/c1-20(9-10-4-5-10)15-13(26(3,24)25)7-6-11(14(15)18)16(22)12-8-19-21(2)17(12)23/h6-8,10,19H,4-5,9H2,1-3H3
InChIKeyYETPBDVWBPPUFL-UHFFFAOYSA-N
XLogP1.33
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 145492962) is 4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is CN(CC1CC1)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1F.
What is the InChIKey of 4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is YETPBDVWBPPUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-20(9-10-4-5-10)15-13(26(3,24)25)7-6-11(14(15)18)16(22)12-8-19-21(2)17(12)23/h6-8,10,19H,4-5,9H2,1-3H3.
What are the key properties of 4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 381.43 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 145492962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).