3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C13H19N3O4S — CID 74886563

IUPAC3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)C2CCS(=O)(=O)C2)c1C=CC(=O)O
InChIInChI=1S/C13H19N3O4S/c1-9-11(4-5-12(17)18)13(16(3)14-9)15(2)10-6-7-21(19,20)8-10/h4-5,10H,6-8H2,1-3H3,(H,17,18)
InChIKeyXUQVGSUVYJDPJQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.45
Rot. Bonds4

About 3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 74886563) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID74886563
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)C2CCS(=O)(=O)C2)c1C=CC(=O)O
InChIInChI=1S/C13H19N3O4S/c1-9-11(4-5-12(17)18)13(16(3)14-9)15(2)10-6-7-21(19,20)8-10/h4-5,10H,6-8H2,1-3H3,(H,17,18)
InChIKeyXUQVGSUVYJDPJQ-UHFFFAOYSA-N
XLogP0.45
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 43649007
3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77022695
3-[5-[cyclohexylmethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76904307
3-[5-[cyclopropylmethyl(propan-2-yl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76911954
3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76931131
5-[cyclopropyl(methyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
CID 43265102
N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethylpyrazole-3-carboxamide
CID 110685859
(E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29019039
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95157289
3-[5-(4,4-dimethylpiperidin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76981083
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110685697
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81053764

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 74886563) is 3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N(C)C2CCS(=O)(=O)C2)c1C=CC(=O)O.
What is the InChIKey of 3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is XUQVGSUVYJDPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-11(4-5-12(17)18)13(16(3)14-9)15(2)10-6-7-21(19,20)8-10/h4-5,10H,6-8H2,1-3H3,(H,17,18).
What are the key properties of 3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 74886563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).