2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid

C10H13N3O5S — CID 60845563

IUPAC2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13N3O5S/c14-9(15)5-13(8-1-2-19(17,18)6-8)10(16)7-3-11-12-4-7/h3-4,8H,1-2,5-6H2,(H,11,12)(H,14,15)
InChIKeyKSZBIXXFSNJWBU-UHFFFAOYSA-N
MW287.30 g/mol
LogP-0.88
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid (PubChem CID 60845563) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid
PubChem CID60845563
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13N3O5S/c14-9(15)5-13(8-1-2-19(17,18)6-8)10(16)7-3-11-12-4-7/h3-4,8H,1-2,5-6H2,(H,11,12)(H,14,15)
InChIKeyKSZBIXXFSNJWBU-UHFFFAOYSA-N
XLogP-0.88
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylcarbamoyl)amino]acetic acid
CID 61209827
2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60843658
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid
CID 60916766
2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid
CID 60845562
2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
CID 60845907
2-[(1,1-dioxothiolan-3-yl)-(5-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 60843992
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
CID 60845900
2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61213682
2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid
CID 60843825
2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid
CID 81116813
N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
CID 43533019

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid (CID 60845563) is 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid is O=C(O)CN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid?
The InChIKey is KSZBIXXFSNJWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c14-9(15)5-13(8-1-2-19(17,18)6-8)10(16)7-3-11-12-4-7/h3-4,8H,1-2,5-6H2,(H,11,12)(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid has a molecular weight of 287.30 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 60845563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).