3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole

C23H23N5O6 — CID 17025429

IUPAC3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(Cn3ccc([N+](=O)[O-])n3)n2)c(OC)c1
InChIInChI=1S/C23H23N5O6/c1-31-15-5-7-17(21(11-15)33-3)19-13-20(18-8-6-16(32-2)12-22(18)34-4)27(24-19)14-26-10-9-23(25-26)28(29)30/h5-13H,14H2,1-4H3
InChIKeySYIYDUZOHSIDBF-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.86
Rot. Bonds9

About 3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole

3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 17025429) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID17025429
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(Cn3ccc([N+](=O)[O-])n3)n2)c(OC)c1
InChIInChI=1S/C23H23N5O6/c1-31-15-5-7-17(21(11-15)33-3)19-13-20(18-8-6-16(32-2)12-22(18)34-4)27(24-19)14-26-10-9-23(25-26)28(29)30/h5-13H,14H2,1-4H3
InChIKeySYIYDUZOHSIDBF-UHFFFAOYSA-N
XLogP3.86
TPSA115.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-ethyl-3,5-bis(3-methoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
CID 19587228
4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
CID 17025284
3,5-bis(2,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 19586264
3,5-bis(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrazole
CID 19587078
5-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole
CID 11537133
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone
CID 62025489
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880
3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19586572
1-(bromomethyl)-3-nitropyrazole
CID 58266069
2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole
CID 23085740
6-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-2-methylpyridazin-3-one
CID 82444415

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole (CID 17025429) is 3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole is COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(Cn3ccc([N+](=O)[O-])n3)n2)c(OC)c1.
What is the InChIKey of 3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is SYIYDUZOHSIDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-31-15-5-7-17(21(11-15)33-3)19-13-20(18-8-6-16(32-2)12-22(18)34-4)27(24-19)14-26-10-9-23(25-26)28(29)30/h5-13H,14H2,1-4H3.
What are the key properties of 3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 465.47 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 17025429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).