1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine

C14H17N3O3S — CID 3816220

IUPAC1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine
SMILESCOc1ccc(-c2cnn(C3CCS(=O)(=O)C3)c2N)cc1
InChIInChI=1S/C14H17N3O3S/c1-20-12-4-2-10(3-5-12)13-8-16-17(14(13)15)11-6-7-21(18,19)9-11/h2-5,8,11H,6-7,9,15H2,1H3
InChIKeyKAKSOKFABYJBCC-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.50
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine

1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine (PubChem CID 3816220) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine
PubChem CID3816220
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine
SMILESCOc1ccc(-c2cnn(C3CCS(=O)(=O)C3)c2N)cc1
InChIInChI=1S/C14H17N3O3S/c1-20-12-4-2-10(3-5-12)13-8-16-17(14(13)15)11-6-7-21(18,19)9-11/h2-5,8,11H,6-7,9,15H2,1H3
InChIKeyKAKSOKFABYJBCC-UHFFFAOYSA-N
XLogP1.50
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine (CID 3816220) is 1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine is COc1ccc(-c2cnn(C3CCS(=O)(=O)C3)c2N)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine?
The InChIKey is KAKSOKFABYJBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-20-12-4-2-10(3-5-12)13-8-16-17(14(13)15)11-6-7-21(18,19)9-11/h2-5,8,11H,6-7,9,15H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine?
1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine has a molecular weight of 307.38 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)pyrazol-5-amine is sourced from PubChem (CID 3816220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).