4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline

C14H13N3S — CID 63327910

IUPAC4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(Cc3cccs3)c2)cc1
InChIInChI=1S/C14H13N3S/c15-13-5-3-11(4-6-13)12-8-16-17(9-12)10-14-2-1-7-18-14/h1-9H,10,15H2
InChIKeyUBNXZRBWPDFELH-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.24
Rot. Bonds3

About 4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline

4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline (PubChem CID 63327910) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline
PubChem CID63327910
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(Cc3cccs3)c2)cc1
InChIInChI=1S/C14H13N3S/c15-13-5-3-11(4-6-13)12-8-16-17(9-12)10-14-2-1-7-18-14/h1-9H,10,15H2
InChIKeyUBNXZRBWPDFELH-UHFFFAOYSA-N
XLogP3.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline (CID 63327910) is 4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline is Nc1ccc(-c2cnn(Cc3cccs3)c2)cc1.
What is the InChIKey of 4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline?
The InChIKey is UBNXZRBWPDFELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c15-13-5-3-11(4-6-13)12-8-16-17(9-12)10-14-2-1-7-18-14/h1-9H,10,15H2.
What are the key properties of 4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline?
4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline has a molecular weight of 255.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 63327910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).