3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine

C12H14BrN3O2S2 — CID 63797071

IUPAC3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine
SMILESCc1c(-c2sccc2Br)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C12H14BrN3O2S2/c1-7-10(11-9(13)2-4-19-11)15-16(12(7)14)8-3-5-20(17,18)6-8/h2,4,8H,3,5-6,14H2,1H3
InChIKeyUGTLIUNJMMAIKS-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.62
Rot. Bonds2

About 3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine

3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine (PubChem CID 63797071) has the molecular formula C12H14BrN3O2S2 and a molecular weight of 376.30 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine
PubChem CID63797071
Molecular FormulaC12H14BrN3O2S2
Molecular Weight376.30 g/mol
Exact Mass374.97
IUPAC Name3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine
SMILESCc1c(-c2sccc2Br)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C12H14BrN3O2S2/c1-7-10(11-9(13)2-4-19-11)15-16(12(7)14)8-3-5-20(17,18)6-8/h2,4,8H,3,5-6,14H2,1H3
InChIKeyUGTLIUNJMMAIKS-UHFFFAOYSA-N
XLogP2.62
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine
CID 43336845
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyridin-3-ylpyrazol-5-amine
CID 43336820
5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43159036
5-cyclopentyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43336829
2-(1,1-dioxothiolan-3-yl)-5-[2-(furan-2-yl)ethyl]-4-methylpyrazol-3-amine
CID 43336832
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
CID 104519673
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(5-methylfuran-2-yl)pyrazol-5-amine
CID 43670909
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile
CID 79165359
1-(1,1-dioxothiolan-3-yl)-3-thieno[3,2-b]thiophen-5-ylpyrazol-5-amine
CID 80733483
1-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-3-(1H-pyrazol-4-yl)pyrazol-5-amine
CID 136984252
2-(1,1-dioxothiolan-3-yl)-4-ethyl-5-(2-methylpropyl)pyrazol-3-amine
CID 43670933

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine?
The IUPAC name of 3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine (CID 63797071) is 3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine is Cc1c(-c2sccc2Br)nn(C2CCS(=O)(=O)C2)c1N.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine?
The InChIKey is UGTLIUNJMMAIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S2/c1-7-10(11-9(13)2-4-19-11)15-16(12(7)14)8-3-5-20(17,18)6-8/h2,4,8H,3,5-6,14H2,1H3.
What are the key properties of 3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine?
3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine has a molecular weight of 376.30 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine is sourced from PubChem (CID 63797071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).