1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile

C9H7N3S — CID 68974580

IUPAC1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile
SMILESCn1ccc(-c2cscn2)c1C#N
InChIInChI=1S/C9H7N3S/c1-12-3-2-7(9(12)4-10)8-5-13-6-11-8/h2-3,5-6H,1H3
InChIKeyPLWGTNKZZYFONG-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.02
Rot. Bonds1

About 1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile

1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile (PubChem CID 68974580) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile
PubChem CID68974580
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile
SMILESCn1ccc(-c2cscn2)c1C#N
InChIInChI=1S/C9H7N3S/c1-12-3-2-7(9(12)4-10)8-5-13-6-11-8/h2-3,5-6H,1H3
InChIKeyPLWGTNKZZYFONG-UHFFFAOYSA-N
XLogP2.02
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile (CID 68974580) is 1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile is Cn1ccc(-c2cscn2)c1C#N.
What is the InChIKey of 1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile?
The InChIKey is PLWGTNKZZYFONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c1-12-3-2-7(9(12)4-10)8-5-13-6-11-8/h2-3,5-6H,1H3.
What are the key properties of 1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile?
1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile has a molecular weight of 189.24 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 68974580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).