3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline

C14H12ClN5 — CID 62761834

IUPAC3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline
SMILESClc1cccc(NCc2cnccn2)c1-n1cccn1
InChIInChI=1S/C14H12ClN5/c15-12-3-1-4-13(14(12)20-8-2-5-19-20)18-10-11-9-16-6-7-17-11/h1-9,18H,10H2
InChIKeyIAFKVCDUERIXNT-UHFFFAOYSA-N
MW285.74 g/mol
LogP2.93
Rot. Bonds4

About 3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline

3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline (PubChem CID 62761834) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is 3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline.

Molecular Properties

Compound Name3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline
PubChem CID62761834
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline
SMILESClc1cccc(NCc2cnccn2)c1-n1cccn1
InChIInChI=1S/C14H12ClN5/c15-12-3-1-4-13(14(12)20-8-2-5-19-20)18-10-11-9-16-6-7-17-11/h1-9,18H,10H2
InChIKeyIAFKVCDUERIXNT-UHFFFAOYSA-N
XLogP2.93
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline?
The IUPAC name of 3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline (CID 62761834) is 3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline.
What is the SMILES notation for 3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline?
The canonical SMILES for 3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline is Clc1cccc(NCc2cnccn2)c1-n1cccn1.
What is the InChIKey of 3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline?
The InChIKey is IAFKVCDUERIXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5/c15-12-3-1-4-13(14(12)20-8-2-5-19-20)18-10-11-9-16-6-7-17-11/h1-9,18H,10H2.
What are the key properties of 3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline?
3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline has a molecular weight of 285.74 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(pyrazin-2-ylmethyl)-2-pyrazol-1-ylaniline is sourced from PubChem (CID 62761834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).