4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole

C13H17N3S — CID 167761659

IUPAC4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole
SMILESCC1(C)CCN1Cc1cn[nH]c1-c1ccsc1
InChIInChI=1S/C13H17N3S/c1-13(2)4-5-16(13)8-11-7-14-15-12(11)10-3-6-17-9-10/h3,6-7,9H,4-5,8H2,1-2H3,(H,14,15)
InChIKeyMQGPTOBSSZBQLA-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.12
Rot. Bonds3

About 4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole

4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole (PubChem CID 167761659) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole.

Molecular Properties

Compound Name4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole
PubChem CID167761659
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole
SMILESCC1(C)CCN1Cc1cn[nH]c1-c1ccsc1
InChIInChI=1S/C13H17N3S/c1-13(2)4-5-16(13)8-11-7-14-15-12(11)10-3-6-17-9-10/h3,6-7,9H,4-5,8H2,1-2H3,(H,14,15)
InChIKeyMQGPTOBSSZBQLA-UHFFFAOYSA-N
XLogP3.12
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole?
The IUPAC name of 4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole (CID 167761659) is 4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole.
What is the SMILES notation for 4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole?
The canonical SMILES for 4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole is CC1(C)CCN1Cc1cn[nH]c1-c1ccsc1.
What is the InChIKey of 4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole?
The InChIKey is MQGPTOBSSZBQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-13(2)4-5-16(13)8-11-7-14-15-12(11)10-3-6-17-9-10/h3,6-7,9H,4-5,8H2,1-2H3,(H,14,15).
What are the key properties of 4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole?
4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole has a molecular weight of 247.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylazetidin-1-yl)methyl]-5-thiophen-3-yl-1H-pyrazole is sourced from PubChem (CID 167761659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).