1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine

C12H13N3O2S — CID 141238187

IUPAC1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine
SMILESCC1(c2cc(Cn3cc(N)cn3)cs2)OC=CO1
InChIInChI=1S/C12H13N3O2S/c1-12(16-2-3-17-12)11-4-9(8-18-11)6-15-7-10(13)5-14-15/h2-5,7-8H,6,13H2,1H3
InChIKeyBKHUNKZEFUAGHY-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.27
Rot. Bonds3

About 1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine

1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine (PubChem CID 141238187) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine
PubChem CID141238187
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine
SMILESCC1(c2cc(Cn3cc(N)cn3)cs2)OC=CO1
InChIInChI=1S/C12H13N3O2S/c1-12(16-2-3-17-12)11-4-9(8-18-11)6-15-7-10(13)5-14-15/h2-5,7-8H,6,13H2,1H3
InChIKeyBKHUNKZEFUAGHY-UHFFFAOYSA-N
XLogP2.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine?
The IUPAC name of 1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine (CID 141238187) is 1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine.
What is the SMILES notation for 1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine?
The canonical SMILES for 1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine is CC1(c2cc(Cn3cc(N)cn3)cs2)OC=CO1.
What is the InChIKey of 1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine?
The InChIKey is BKHUNKZEFUAGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-12(16-2-3-17-12)11-4-9(8-18-11)6-15-7-10(13)5-14-15/h2-5,7-8H,6,13H2,1H3.
What are the key properties of 1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine?
1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine has a molecular weight of 263.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methyl-1,3-dioxol-2-yl)thiophen-3-yl]methyl]pyrazol-4-amine is sourced from PubChem (CID 141238187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).