(2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride

C16H22Cl2N4O — CID 119947130

IUPAC(2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C16H20N4O.2ClH/c17-15-5-2-1-4-14(15)16(21)19-10-6-13(7-11-19)12-20-9-3-8-18-20;;/h1-5,8-9,13H,6-7,10-12,17H2;2*1H
InChIKeyQXJIGSGBRZGHNL-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.86
Rot. Bonds3

About (2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride

(2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119947130) has the molecular formula C16H22Cl2N4O and a molecular weight of 357.28 g/mol. Its IUPAC name is (2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119947130
Molecular FormulaC16H22Cl2N4O
Molecular Weight357.28 g/mol
Exact Mass356.12
IUPAC Name(2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C16H20N4O.2ClH/c17-15-5-2-1-4-14(15)16(21)19-10-6-13(7-11-19)12-20-9-3-8-18-20;;/h1-5,8-9,13H,6-7,10-12,17H2;2*1H
InChIKeyQXJIGSGBRZGHNL-UHFFFAOYSA-N
XLogP2.86
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494885
(2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494929
(2-aminophenyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60959685
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90495061
(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494869
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688
[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 90495097
5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 138001709
1-[[1-(2-aminobenzoyl)piperidin-4-yl]methyl]piperidin-2-one
CID 119945615
(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119947355
ethyl 4-oxo-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]butanoate
CID 52906692
(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119946751

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride (CID 119947130) is (2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.Nc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of (2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is QXJIGSGBRZGHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.2ClH/c17-15-5-2-1-4-14(15)16(21)19-10-6-13(7-11-19)12-20-9-3-8-18-20;;/h1-5,8-9,13H,6-7,10-12,17H2;2*1H.
What are the key properties of (2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
(2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 357.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119947130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).