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

C16H22Cl2N4O — CID 119881469

IUPAC(3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCc1cnn(C2CCCN(C(=O)c3cccc(N)c3)C2)c1.Cl.Cl
InChIInChI=1S/C16H20N4O.2ClH/c1-12-9-18-20(10-12)15-6-3-7-19(11-15)16(21)13-4-2-5-14(17)8-13;;/h2,4-5,8-10,15H,3,6-7,11,17H2,1H3;2*1H
InChIKeyWSDBXGZRVXHHKM-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.09
Rot. Bonds2

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

(3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119881469) has the molecular formula C16H22Cl2N4O and a molecular weight of 357.29 g/mol. Its IUPAC name is (3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119881469
Molecular FormulaC16H22Cl2N4O
Molecular Weight357.29 g/mol
Exact Mass356.12
IUPAC Name(3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCc1cnn(C2CCCN(C(=O)c3cccc(N)c3)C2)c1.Cl.Cl
InChIInChI=1S/C16H20N4O.2ClH/c1-12-9-18-20(10-12)15-6-3-7-19(11-15)16(21)13-4-2-5-14(17)8-13;;/h2,4-5,8-10,15H,3,6-7,11,17H2,1H3;2*1H
InChIKeyWSDBXGZRVXHHKM-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

[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95382966
3-[3-(4-methylpyrazol-1-yl)pyrrolidine-1-carbonyl]benzamide
CID 136543844
(2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119947144
1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 95282434
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 95297967
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
CID 119881540
5-[(3R)-3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95286731
(5-bromofuran-3-yl)-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95280559
[4-(cyclopropylmethoxy)phenyl]-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95606757
5-[(3R)-3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]thiophene-2-carboxamide
CID 95287275
2-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 119881436

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride (CID 119881469) is (3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride is Cc1cnn(C2CCCN(C(=O)c3cccc(N)c3)C2)c1.Cl.Cl.
What is the InChIKey of (3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is WSDBXGZRVXHHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.2ClH/c1-12-9-18-20(10-12)15-6-3-7-19(11-15)16(21)13-4-2-5-14(17)8-13;;/h2,4-5,8-10,15H,3,6-7,11,17H2,1H3;2*1H.
What are the key properties of (3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride?
(3-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 (3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119881469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).