(3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone

C15H19N3OS — CID 77096026

IUPAC(3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone
SMILESCCCn1cc(C(=O)N2CCC2c2cccs2)c(C)n1
InChIInChI=1S/C15H19N3OS/c1-3-7-17-10-12(11(2)16-17)15(19)18-8-6-13(18)14-5-4-9-20-14/h4-5,9-10,13H,3,6-8H2,1-2H3
InChIKeyBXHQZTXUTQKGIM-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.25
Rot. Bonds4

About (3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone

(3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone (PubChem CID 77096026) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is (3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone
PubChem CID77096026
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name(3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone
SMILESCCCn1cc(C(=O)N2CCC2c2cccs2)c(C)n1
InChIInChI=1S/C15H19N3OS/c1-3-7-17-10-12(11(2)16-17)15(19)18-8-6-13(18)14-5-4-9-20-14/h4-5,9-10,13H,3,6-8H2,1-2H3
InChIKeyBXHQZTXUTQKGIM-UHFFFAOYSA-N
XLogP3.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone?
The IUPAC name of (3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone (CID 77096026) is (3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone.
What is the SMILES notation for (3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone?
The canonical SMILES for (3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone is CCCn1cc(C(=O)N2CCC2c2cccs2)c(C)n1.
What is the InChIKey of (3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone?
The InChIKey is BXHQZTXUTQKGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-3-7-17-10-12(11(2)16-17)15(19)18-8-6-13(18)14-5-4-9-20-14/h4-5,9-10,13H,3,6-8H2,1-2H3.
What are the key properties of (3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone?
(3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone has a molecular weight of 289.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone is sourced from PubChem (CID 77096026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).