4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one

C14H25N3O3S — CID 61270415

IUPAC4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one
SMILESCCCc1c(N)c(=O)n(C2(C)CCS(=O)(=O)C2)n1CCC
InChIInChI=1S/C14H25N3O3S/c1-4-6-11-12(15)13(18)17(16(11)8-5-2)14(3)7-9-21(19,20)10-14/h4-10,15H2,1-3H3
InChIKeyRMWANESEPHJNGA-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.13
Rot. Bonds5

About 4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one

4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one (PubChem CID 61270415) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one
PubChem CID61270415
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one
SMILESCCCc1c(N)c(=O)n(C2(C)CCS(=O)(=O)C2)n1CCC
InChIInChI=1S/C14H25N3O3S/c1-4-6-11-12(15)13(18)17(16(11)8-5-2)14(3)7-9-21(19,20)10-14/h4-10,15H2,1-3H3
InChIKeyRMWANESEPHJNGA-UHFFFAOYSA-N
XLogP1.13
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one?
The IUPAC name of 4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one (CID 61270415) is 4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one is CCCc1c(N)c(=O)n(C2(C)CCS(=O)(=O)C2)n1CCC.
What is the InChIKey of 4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one?
The InChIKey is RMWANESEPHJNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-4-6-11-12(15)13(18)17(16(11)8-5-2)14(3)7-9-21(19,20)10-14/h4-10,15H2,1-3H3.
What are the key properties of 4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one?
4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one has a molecular weight of 315.44 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one is sourced from PubChem (CID 61270415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).