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

C16H22Cl2N4O — CID 119947144

IUPAC(2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCc1cnn(C2CCCN(C(=O)c3ccccc3N)C2)c1.Cl.Cl
InChIInChI=1S/C16H20N4O.2ClH/c1-12-9-18-20(10-12)13-5-4-8-19(11-13)16(21)14-6-2-3-7-15(14)17;;/h2-3,6-7,9-10,13H,4-5,8,11,17H2,1H3;2*1H
InChIKeyKXIFWTZOGDEUNZ-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.09
Rot. Bonds2

About (2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride

(2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119947144) has the molecular formula C16H22Cl2N4O and a molecular weight of 357.29 g/mol. Its IUPAC name is (2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119947144
Molecular FormulaC16H22Cl2N4O
Molecular Weight357.29 g/mol
Exact Mass356.12
IUPAC Name(2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCc1cnn(C2CCCN(C(=O)c3ccccc3N)C2)c1.Cl.Cl
InChIInChI=1S/C16H20N4O.2ClH/c1-12-9-18-20(10-12)13-5-4-8-19(11-13)16(21)14-6-2-3-7-15(14)17;;/h2-3,6-7,9-10,13H,4-5,8,11,17H2,1H3;2*1H
InChIKeyKXIFWTZOGDEUNZ-UHFFFAOYSA-N
XLogP3.09
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.09
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

N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 139030331
N-allyl-1,5-diphenyl-1H-pyrazole-4-carboxamide
CID 3741646
N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24819297
N-[2-(aminocarbonyl)phenyl]-4-chloro-1-ethyl-1H-pyrazole-3-carboxamide
CID 1511748
1-Cyclohexyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
CID 6619939
N-methyl-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 56668800
N-methyl-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4-pyrazol-1-ylbenzamide
CID 56675668
N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-3-methyl-1-(1-phenylethyl)-1H-pyrazole-4-carboxamide
CID 89741711
N-[2-(3-phenylpyrazol-1-yl)ethyl]benzamide
CID 118524377
sEH-IN-12
CID 118902251
N-[2-methyl-2-(4-phenylpiperazin-1-yl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 162654267

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride (CID 119947144) is (2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride is Cc1cnn(C2CCCN(C(=O)c3ccccc3N)C2)c1.Cl.Cl.
What is the InChIKey of (2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is KXIFWTZOGDEUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.2ClH/c1-12-9-18-20(10-12)13-5-4-8-19(11-13)16(21)14-6-2-3-7-15(14)17;;/h2-3,6-7,9-10,13H,4-5,8,11,17H2,1H3;2*1H.
What are the key properties of (2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride?
(2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 357.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119947144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).