[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C24H26N4O5S — CID 4856368

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H26N4O5S/c1-17-23(18(2)28(26-17)20-8-4-3-5-9-20)25-22(29)16-33-24(30)19-10-12-21(13-11-19)34(31,32)27-14-6-7-15-27/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,25,29)
InChIKeyIFUFSOAEFYMIPZ-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.07
Rot. Bonds7

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 4856368) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID4856368
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H26N4O5S/c1-17-23(18(2)28(26-17)20-8-4-3-5-9-20)25-22(29)16-33-24(30)19-10-12-21(13-11-19)34(31,32)27-14-6-7-15-27/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,25,29)
InChIKeyIFUFSOAEFYMIPZ-UHFFFAOYSA-N
XLogP3.07
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234311
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2662471
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29169317
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2662355

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 4856368) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is IFUFSOAEFYMIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-17-23(18(2)28(26-17)20-8-4-3-5-9-20)25-22(29)16-33-24(30)19-10-12-21(13-11-19)34(31,32)27-14-6-7-15-27/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,25,29).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 482.56 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4856368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).