3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline

C14H19N5 — CID 175775411

IUPAC3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline
SMILESCN1CCN(c2cnn(-c3cccc(N)c3)c2)CC1
InChIInChI=1S/C14H19N5/c1-17-5-7-18(8-6-17)14-10-16-19(11-14)13-4-2-3-12(15)9-13/h2-4,9-11H,5-8,15H2,1H3
InChIKeyISRUXTXRIRETCB-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.21
Rot. Bonds2

About 3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline

3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline (PubChem CID 175775411) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline
PubChem CID175775411
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline
SMILESCN1CCN(c2cnn(-c3cccc(N)c3)c2)CC1
InChIInChI=1S/C14H19N5/c1-17-5-7-18(8-6-17)14-10-16-19(11-14)13-4-2-3-12(15)9-13/h2-4,9-11H,5-8,15H2,1H3
InChIKeyISRUXTXRIRETCB-UHFFFAOYSA-N
XLogP1.21
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.21
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-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline (CID 175775411) is 3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline is CN1CCN(c2cnn(-c3cccc(N)c3)c2)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline?
The InChIKey is ISRUXTXRIRETCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c1-17-5-7-18(8-6-17)14-10-16-19(11-14)13-4-2-3-12(15)9-13/h2-4,9-11H,5-8,15H2,1H3.
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline?
3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline has a molecular weight of 257.34 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline is sourced from PubChem (CID 175775411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).