4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride

C17H26ClN5 — CID 91654280

IUPAC4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride
SMILESCc1nn(C)c(C)c1CN1CCN(c2ccc(N)cc2)CC1.Cl
InChIInChI=1S/C17H25N5.ClH/c1-13-17(14(2)20(3)19-13)12-21-8-10-22(11-9-21)16-6-4-15(18)5-7-16;/h4-7H,8-12,18H2,1-3H3;1H
InChIKeyYOCQLBILGMNLDF-UHFFFAOYSA-N
MW335.88 g/mol
LogP2.36
Rot. Bonds3

About 4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride

4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride (PubChem CID 91654280) has the molecular formula C17H26ClN5 and a molecular weight of 335.88 g/mol. Its IUPAC name is 4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride
PubChem CID91654280
Molecular FormulaC17H26ClN5
Molecular Weight335.88 g/mol
Exact Mass335.19
IUPAC Name4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride
SMILESCc1nn(C)c(C)c1CN1CCN(c2ccc(N)cc2)CC1.Cl
InChIInChI=1S/C17H25N5.ClH/c1-13-17(14(2)20(3)19-13)12-21-8-10-22(11-9-21)16-6-4-15(18)5-7-16;/h4-7H,8-12,18H2,1-3H3;1H
InChIKeyYOCQLBILGMNLDF-UHFFFAOYSA-N
XLogP2.36
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride?
The IUPAC name of 4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride (CID 91654280) is 4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride.
What is the SMILES notation for 4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride?
The canonical SMILES for 4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride is Cc1nn(C)c(C)c1CN1CCN(c2ccc(N)cc2)CC1.Cl.
What is the InChIKey of 4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride?
The InChIKey is YOCQLBILGMNLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5.ClH/c1-13-17(14(2)20(3)19-13)12-21-8-10-22(11-9-21)16-6-4-15(18)5-7-16;/h4-7H,8-12,18H2,1-3H3;1H.
What are the key properties of 4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride?
4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride has a molecular weight of 335.88 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride is sourced from PubChem (CID 91654280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).