(1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride

C17H22ClN5O4 — CID 120734599

IUPAC(1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)c1c([N+](=O)[O-])c(C)nn1C.Cl
InChIInChI=1S/C17H21N5O4.ClH/c1-11-15(22(24)25)16(20(2)19-11)17(23)21-9-8-18-10-13(21)12-6-4-5-7-14(12)26-3;/h4-7,13,18H,8-10H2,1-3H3;1H
InChIKeyKFIUOJJRLSWMFI-UHFFFAOYSA-N
MW395.85 g/mol
LogP1.85
Rot. Bonds4

About (1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride

(1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120734599) has the molecular formula C17H22ClN5O4 and a molecular weight of 395.85 g/mol. Its IUPAC name is (1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120734599
Molecular FormulaC17H22ClN5O4
Molecular Weight395.85 g/mol
Exact Mass395.14
IUPAC Name(1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)c1c([N+](=O)[O-])c(C)nn1C.Cl
InChIInChI=1S/C17H21N5O4.ClH/c1-11-15(22(24)25)16(20(2)19-11)17(23)21-9-8-18-10-13(21)12-6-4-5-7-14(12)26-3;/h4-7,13,18H,8-10H2,1-3H3;1H
InChIKeyKFIUOJJRLSWMFI-UHFFFAOYSA-N
XLogP1.85
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2,5-dimethylpyrazol-3-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733241
[2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120733983
[2-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 120734776
(3-fluoro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120735241
(3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733816
(5-fluoro-2-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120735047
(4-chloro-2-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733046
(3-fluoro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120735242
(2,4-dimethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120735161
[2-(2-methoxyphenyl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 120734744
(2,5-dimethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734041
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734216

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride (CID 120734599) is (1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride is COc1ccccc1C1CNCCN1C(=O)c1c([N+](=O)[O-])c(C)nn1C.Cl.
What is the InChIKey of (1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is KFIUOJJRLSWMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4.ClH/c1-11-15(22(24)25)16(20(2)19-11)17(23)21-9-8-18-10-13(21)12-6-4-5-7-14(12)26-3;/h4-7,13,18H,8-10H2,1-3H3;1H.
What are the key properties of (1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
(1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 395.85 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120734599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).