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

C16H22Cl2N4O — CID 119874001

IUPAC(3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1nccc1C1CCN(C(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C16H20N4O.2ClH/c1-19-15(5-8-18-19)12-6-9-20(10-7-12)16(21)13-3-2-4-14(17)11-13;;/h2-5,8,11-12H,6-7,9-10,17H2,1H3;2*1H
InChIKeyONDNEMRJLPRJRM-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.87
Rot. Bonds2

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

(3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119874001) has the molecular formula C16H22Cl2N4O and a molecular weight of 357.29 g/mol. Its IUPAC name is (3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119874001
Molecular FormulaC16H22Cl2N4O
Molecular Weight357.29 g/mol
Exact Mass356.12
IUPAC Name(3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1nccc1C1CCN(C(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C16H20N4O.2ClH/c1-19-15(5-8-18-19)12-6-9-20(10-7-12)16(21)13-3-2-4-14(17)11-13;;/h2-5,8,11-12H,6-7,9-10,17H2,1H3;2*1H
InChIKeyONDNEMRJLPRJRM-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 119946982
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
(3-aminophenyl)-(4-ethylpiperidin-1-yl)methanone;hydrochloride
CID 119741661
3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 120549887
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
[3-[[(3R)-3-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 95578552
(3-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone;hydrochloride
CID 119803719
(3-aminophenyl)-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119765253
(3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119887331
[1-(3-aminobenzoyl)piperidin-4-yl]-phenylmethanone
CID 119699757
3-amino-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120503635

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride (CID 119874001) is (3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.Cn1nccc1C1CCN(C(=O)c2cccc(N)c2)CC1.
What is the InChIKey of (3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is ONDNEMRJLPRJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.2ClH/c1-19-15(5-8-18-19)12-6-9-20(10-7-12)16(21)13-3-2-4-14(17)11-13;;/h2-5,8,11-12H,6-7,9-10,17H2,1H3;2*1H.
What are the key properties of (3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 357.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119874001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).