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

C16H20ClN5O3 — CID 119562237

IUPAC[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)CC1.Cl
InChIInChI=1S/C16H19N5O3.ClH/c1-17-13-6-8-19(9-7-13)16(22)12-10-18-20(11-12)14-2-4-15(5-3-14)21(23)24;/h2-5,10-11,13,17H,6-9H2,1H3;1H
InChIKeyRXRSLQXJVRFGMU-UHFFFAOYSA-N
MW365.82 g/mol
LogP2.03
Rot. Bonds4

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

[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride (PubChem CID 119562237) has the molecular formula C16H20ClN5O3 and a molecular weight of 365.82 g/mol. Its IUPAC name is [4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
PubChem CID119562237
Molecular FormulaC16H20ClN5O3
Molecular Weight365.82 g/mol
Exact Mass365.13
IUPAC Name[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)CC1.Cl
InChIInChI=1S/C16H19N5O3.ClH/c1-17-13-6-8-19(9-7-13)16(22)12-10-18-20(11-12)14-2-4-15(5-3-14)21(23)24;/h2-5,10-11,13,17H,6-9H2,1H3;1H
InChIKeyRXRSLQXJVRFGMU-UHFFFAOYSA-N
XLogP2.03
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.03
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

[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 111430040
(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119578902
(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115499
4-[1-(4-nitrophenyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240073
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 55699983
(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119472078
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545737
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47045238
N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 52502885
[2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 102557731
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride (CID 119562237) is [4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride is CNC1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)CC1.Cl.
What is the InChIKey of [4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride?
The InChIKey is RXRSLQXJVRFGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3.ClH/c1-17-13-6-8-19(9-7-13)16(22)12-10-18-20(11-12)14-2-4-15(5-3-14)21(23)24;/h2-5,10-11,13,17H,6-9H2,1H3;1H.
What are the key properties of [4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride?
[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride has a molecular weight of 365.82 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119562237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).