[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H29N5O6 — CID 5295805

IUPAC[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H29N5O6/c1-16-12-17(2)29(26-16)21-15-19(6-7-20(21)30(32)33)27-8-10-28(11-9-27)25(31)18-13-22(34-3)24(36-5)23(14-18)35-4/h6-7,12-15H,8-11H2,1-5H3
InChIKeyNHSHUQIHNCGYQT-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.39
Rot. Bonds7

About [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 5295805) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID5295805
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Name[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H29N5O6/c1-16-12-17(2)29(26-16)21-15-19(6-7-20(21)30(32)33)27-8-10-28(11-9-27)25(31)18-13-22(34-3)24(36-5)23(14-18)35-4/h6-7,12-15H,8-11H2,1-5H3
InChIKeyNHSHUQIHNCGYQT-UHFFFAOYSA-N
XLogP3.39
TPSA112.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 3757722
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 2916485
1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane
CID 2941674
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde
CID 13236301
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2951771
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2905908
(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 46464753

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 5295805) is [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is NHSHUQIHNCGYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-16-12-17(2)29(26-16)21-15-19(6-7-20(21)30(32)33)27-8-10-28(11-9-27)25(31)18-13-22(34-3)24(36-5)23(14-18)35-4/h6-7,12-15H,8-11H2,1-5H3.
What are the key properties of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 495.54 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 5295805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).