3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline

C13H12N4S — CID 112640525

IUPAC3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline
SMILESNc1cccc(-c2cnn(Cc3cncs3)c2)c1
InChIInChI=1S/C13H12N4S/c14-12-3-1-2-10(4-12)11-5-16-17(7-11)8-13-6-15-9-18-13/h1-7,9H,8,14H2
InChIKeyFMTHIYDYRGOSCU-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.64
Rot. Bonds3

About 3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline

3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline (PubChem CID 112640525) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline
PubChem CID112640525
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline
SMILESNc1cccc(-c2cnn(Cc3cncs3)c2)c1
InChIInChI=1S/C13H12N4S/c14-12-3-1-2-10(4-12)11-5-16-17(7-11)8-13-6-15-9-18-13/h1-7,9H,8,14H2
InChIKeyFMTHIYDYRGOSCU-UHFFFAOYSA-N
XLogP2.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline?
The IUPAC name of 3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline (CID 112640525) is 3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline?
The canonical SMILES for 3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline is Nc1cccc(-c2cnn(Cc3cncs3)c2)c1.
What is the InChIKey of 3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline?
The InChIKey is FMTHIYDYRGOSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-12-3-1-2-10(4-12)11-5-16-17(7-11)8-13-6-15-9-18-13/h1-7,9H,8,14H2.
What are the key properties of 3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline?
3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline has a molecular weight of 256.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 112640525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).