2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine

C16H21N3 — CID 166637784

IUPAC2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine
SMILESNCCc1ccc(-c2cnn(CC3CCC3)c2)cc1
InChIInChI=1S/C16H21N3/c17-9-8-13-4-6-15(7-5-13)16-10-18-19(12-16)11-14-2-1-3-14/h4-7,10,12,14H,1-3,8-9,11,17H2
InChIKeyKWSQTYURFODVRC-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.85
Rot. Bonds5

About 2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine

2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine (PubChem CID 166637784) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine
PubChem CID166637784
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine
SMILESNCCc1ccc(-c2cnn(CC3CCC3)c2)cc1
InChIInChI=1S/C16H21N3/c17-9-8-13-4-6-15(7-5-13)16-10-18-19(12-16)11-14-2-1-3-14/h4-7,10,12,14H,1-3,8-9,11,17H2
InChIKeyKWSQTYURFODVRC-UHFFFAOYSA-N
XLogP2.85
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine (CID 166637784) is 2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine is NCCc1ccc(-c2cnn(CC3CCC3)c2)cc1.
What is the InChIKey of 2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine?
The InChIKey is KWSQTYURFODVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-9-8-13-4-6-15(7-5-13)16-10-18-19(12-16)11-14-2-1-3-14/h4-7,10,12,14H,1-3,8-9,11,17H2.
What are the key properties of 2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine?
2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine has a molecular weight of 255.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine is sourced from PubChem (CID 166637784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).