(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone

C23H23N5O6 — CID 55905608

IUPAC(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccn(-c4cccc([N+](=O)[O-])c4)n3)CC2)c(OC)c1
InChIInChI=1S/C23H23N5O6/c1-33-18-6-7-19(21(15-18)34-2)22(29)25-10-12-26(13-11-25)23(30)20-8-9-27(24-20)16-4-3-5-17(14-16)28(31)32/h3-9,14-15H,10-13H2,1-2H3
InChIKeyQHQRILDTSIEQPI-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.40
Rot. Bonds6

About (2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone

(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 55905608) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID55905608
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccn(-c4cccc([N+](=O)[O-])c4)n3)CC2)c(OC)c1
InChIInChI=1S/C23H23N5O6/c1-33-18-6-7-19(21(15-18)34-2)22(29)25-10-12-26(13-11-25)23(30)20-8-9-27(24-20)16-4-3-5-17(14-16)28(31)32/h3-9,14-15H,10-13H2,1-2H3
InChIKeyQHQRILDTSIEQPI-UHFFFAOYSA-N
XLogP2.40
TPSA120.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
CID 78864573
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
[1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 38498083
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119411732
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate
CID 55677913
(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55667193
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 39928572
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
N-cyclopropyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 55903130
N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 34353997

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone (CID 55905608) is (2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(C(=O)c3ccn(-c4cccc([N+](=O)[O-])c4)n3)CC2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is QHQRILDTSIEQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-33-18-6-7-19(21(15-18)34-2)22(29)25-10-12-26(13-11-25)23(30)20-8-9-27(24-20)16-4-3-5-17(14-16)28(31)32/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 465.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55905608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).