[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

C15H22ClN3O5S — CID 7978503

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C15H22ClN3O5S/c1-3-4-6-19-14(16)13(10(2)18-19)15(21)24-8-12(20)17-11-5-7-25(22,23)9-11/h11H,3-9H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyNMNRMVVNOGPURD-NSHDSACASA-N
MW391.88 g/mol
LogP1.11
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 7978503) has the molecular formula C15H22ClN3O5S and a molecular weight of 391.88 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID7978503
Molecular FormulaC15H22ClN3O5S
Molecular Weight391.88 g/mol
Exact Mass391.10
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C15H22ClN3O5S/c1-3-4-6-19-14(16)13(10(2)18-19)15(21)24-8-12(20)17-11-5-7-25(22,23)9-11/h11H,3-9H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyNMNRMVVNOGPURD-NSHDSACASA-N
XLogP1.11
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2471558
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4041984
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7927709
[2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978672
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954606
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978812
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
4-O-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3634397
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978642
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979806
[2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978522

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 7978503) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is CCCCn1nc(C)c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1Cl.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is NMNRMVVNOGPURD-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN3O5S/c1-3-4-6-19-14(16)13(10(2)18-19)15(21)24-8-12(20)17-11-5-7-25(22,23)9-11/h11H,3-9H2,1-2H3,(H,17,20)/t11-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 391.88 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7978503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).