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

C14H13N5 — CID 63338473

IUPAC2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline
SMILESNc1ccccc1-c1cnn(Cc2ncccn2)c1
InChIInChI=1S/C14H13N5/c15-13-5-2-1-4-12(13)11-8-18-19(9-11)10-14-16-6-3-7-17-14/h1-9H,10,15H2
InChIKeyLBQPNGQWVYOUNG-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.97
Rot. Bonds3

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

2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline (PubChem CID 63338473) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline
PubChem CID63338473
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline
SMILESNc1ccccc1-c1cnn(Cc2ncccn2)c1
InChIInChI=1S/C14H13N5/c15-13-5-2-1-4-12(13)11-8-18-19(9-11)10-14-16-6-3-7-17-14/h1-9H,10,15H2
InChIKeyLBQPNGQWVYOUNG-UHFFFAOYSA-N
XLogP1.97
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.97
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 2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline?
The IUPAC name of 2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline (CID 63338473) is 2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline?
The canonical SMILES for 2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline is Nc1ccccc1-c1cnn(Cc2ncccn2)c1.
What is the InChIKey of 2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline?
The InChIKey is LBQPNGQWVYOUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c15-13-5-2-1-4-12(13)11-8-18-19(9-11)10-14-16-6-3-7-17-14/h1-9H,10,15H2.
What are the key properties of 2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline?
2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline has a molecular weight of 251.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 63338473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).