(3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride

C15H21Cl2N5O — CID 119887331

IUPAC(3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc(N2CCN(C(=O)c3cccc(N)c3)CC2)cn1
InChIInChI=1S/C15H19N5O.2ClH/c1-18-11-14(10-17-18)19-5-7-20(8-6-19)15(21)12-3-2-4-13(16)9-12;;/h2-4,9-11H,5-8,16H2,1H3;2*1H
InChIKeyJOPPJIZSYVJUPJ-UHFFFAOYSA-N
MW358.27 g/mol
LogP1.81
Rot. Bonds2

About (3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride

(3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119887331) has the molecular formula C15H21Cl2N5O and a molecular weight of 358.27 g/mol. Its IUPAC name is (3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119887331
Molecular FormulaC15H21Cl2N5O
Molecular Weight358.27 g/mol
Exact Mass357.11
IUPAC Name(3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc(N2CCN(C(=O)c3cccc(N)c3)CC2)cn1
InChIInChI=1S/C15H19N5O.2ClH/c1-18-11-14(10-17-18)19-5-7-20(8-6-19)15(21)12-3-2-4-13(16)9-12;;/h2-4,9-11H,5-8,16H2,1H3;2*1H
InChIKeyJOPPJIZSYVJUPJ-UHFFFAOYSA-N
XLogP1.81
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 119708838
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
(3-aminophenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 119873679
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
(3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119874001
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119837058
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
CID 119836988
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride (CID 119887331) is (3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.Cn1cc(N2CCN(C(=O)c3cccc(N)c3)CC2)cn1.
What is the InChIKey of (3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is JOPPJIZSYVJUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O.2ClH/c1-18-11-14(10-17-18)19-5-7-20(8-6-19)15(21)12-3-2-4-13(16)9-12;;/h2-4,9-11H,5-8,16H2,1H3;2*1H.
What are the key properties of (3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 358.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119887331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).