3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine

C14H16ClN3O2S — CID 106861410

IUPAC3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
SMILESCc1ccc(-c2cc(N)n(C3CCS(=O)(=O)C3)n2)c(Cl)c1
InChIInChI=1S/C14H16ClN3O2S/c1-9-2-3-11(12(15)6-9)13-7-14(16)18(17-13)10-4-5-21(19,20)8-10/h2-3,6-7,10H,4-5,8,16H2,1H3
InChIKeyYLVRMNPZMKEXOZ-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.45
Rot. Bonds2

About 3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine

3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine (PubChem CID 106861410) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
PubChem CID106861410
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
SMILESCc1ccc(-c2cc(N)n(C3CCS(=O)(=O)C3)n2)c(Cl)c1
InChIInChI=1S/C14H16ClN3O2S/c1-9-2-3-11(12(15)6-9)13-7-14(16)18(17-13)10-4-5-21(19,20)8-10/h2-3,6-7,10H,4-5,8,16H2,1H3
InChIKeyYLVRMNPZMKEXOZ-UHFFFAOYSA-N
XLogP2.45
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine (CID 106861410) is 3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine is Cc1ccc(-c2cc(N)n(C3CCS(=O)(=O)C3)n2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The InChIKey is YLVRMNPZMKEXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-9-2-3-11(12(15)6-9)13-7-14(16)18(17-13)10-4-5-21(19,20)8-10/h2-3,6-7,10H,4-5,8,16H2,1H3.
What are the key properties of 3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine?
3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine has a molecular weight of 325.82 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine is sourced from PubChem (CID 106861410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).