4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one

C11H17N3O3S — CID 55191042

IUPAC4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one
SMILESCn1c(C2CC2)c(N)c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O3S/c1-13-10(7-2-3-7)9(12)11(15)14(13)8-4-5-18(16,17)6-8/h7-8H,2-6,12H2,1H3
InChIKeyUURVDKDPQCHGNH-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.01
Rot. Bonds2

About 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one

4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one (PubChem CID 55191042) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one
PubChem CID55191042
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one
SMILESCn1c(C2CC2)c(N)c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O3S/c1-13-10(7-2-3-7)9(12)11(15)14(13)8-4-5-18(16,17)6-8/h7-8H,2-6,12H2,1H3
InChIKeyUURVDKDPQCHGNH-UHFFFAOYSA-N
XLogP0.01
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one?
The IUPAC name of 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one (CID 55191042) is 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one.
What is the SMILES notation for 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one?
The canonical SMILES for 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one is Cn1c(C2CC2)c(N)c(=O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one?
The InChIKey is UURVDKDPQCHGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-13-10(7-2-3-7)9(12)11(15)14(13)8-4-5-18(16,17)6-8/h7-8H,2-6,12H2,1H3.
What are the key properties of 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one?
4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one has a molecular weight of 271.34 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one is sourced from PubChem (CID 55191042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).