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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Related Compounds

4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-ol
CID 110912836
[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 19623264
2-(4-fluorophenyl)-3-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine
CID 59321824
1-[(3-fluorophenyl)methyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 56895511
2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride
CID 119903167
(1S)-1-phenyl-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 95341722
4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline
CID 61493689
1-(4-propan-2-ylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 22208399
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chlorophenyl)piperazine
CID 51326192
3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride
CID 119903213
1-(azetidin-3-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 66201337

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).