[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride

C17H22ClN5O3 — CID 119545199

IUPAC[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)CC1.Cl
InChIInChI=1S/C17H21N5O3.ClH/c1-18-12-13-6-9-20(10-7-13)17(23)16-8-11-21(19-16)14-2-4-15(5-3-14)22(24)25;/h2-5,8,11,13,18H,6-7,9-10,12H2,1H3;1H
InChIKeyXMLGVKWMQIYXKM-UHFFFAOYSA-N
MW379.85 g/mol
LogP2.27
Rot. Bonds5

About [4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride

[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride (PubChem CID 119545199) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is [4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride
PubChem CID119545199
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Name[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)CC1.Cl
InChIInChI=1S/C17H21N5O3.ClH/c1-18-12-13-6-9-20(10-7-13)17(23)16-8-11-21(19-16)14-2-4-15(5-3-14)22(24)25;/h2-5,8,11,13,18H,6-7,9-10,12H2,1H3;1H
InChIKeyXMLGVKWMQIYXKM-UHFFFAOYSA-N
XLogP2.27
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methoxyphenyl)pyrazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545939
[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone
CID 98188580
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
[1-(4-fluorophenyl)pyrazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395031
[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543502
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 43501192
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
[4-(cyclopropylmethylamino)piperidin-1-yl]-(1-phenylpyrazol-3-yl)methanone;hydrochloride
CID 119625337
[1-(3,4-dichlorophenyl)pyrazol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645690
[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 110911462

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride?
The IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride (CID 119545199) is [4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride is CNCC1CCN(C(=O)c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)CC1.Cl.
What is the InChIKey of [4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride?
The InChIKey is XMLGVKWMQIYXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3.ClH/c1-18-12-13-6-9-20(10-7-13)17(23)16-8-11-21(19-16)14-2-4-15(5-3-14)22(24)25;/h2-5,8,11,13,18H,6-7,9-10,12H2,1H3;1H.
What are the key properties of [4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride?
[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride has a molecular weight of 379.85 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119545199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).