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

C23H23N5O6 — CID 19586572

IUPAC3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cn3cc([N+](=O)[O-])cn3)n2)cc1OC
InChIInChI=1S/C23H23N5O6/c1-31-20-7-5-15(9-22(20)33-3)18-11-19(16-6-8-21(32-2)23(10-16)34-4)27(25-18)14-26-13-17(12-24-26)28(29)30/h5-13H,14H2,1-4H3
InChIKeyBMVVNUGAMQCPHW-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.86
Rot. Bonds9

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

3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 19586572) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID19586572
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cn3cc([N+](=O)[O-])cn3)n2)cc1OC
InChIInChI=1S/C23H23N5O6/c1-31-20-7-5-15(9-22(20)33-3)18-11-19(16-6-8-21(32-2)23(10-16)34-4)27(25-18)14-26-13-17(12-24-26)28(29)30/h5-13H,14H2,1-4H3
InChIKeyBMVVNUGAMQCPHW-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

1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
CID 19586555
4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587258
4-ethyl-3,5-bis(4-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587432
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587209
3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083991
4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587361
4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 17025537
3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
CID 46257909
4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
CID 17025284
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide
CID 16885379

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (CID 19586572) is 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cn3cc([N+](=O)[O-])cn3)n2)cc1OC.
What is the InChIKey of 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is BMVVNUGAMQCPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-31-20-7-5-15(9-22(20)33-3)18-11-19(16-6-8-21(32-2)23(10-16)34-4)27(25-18)14-26-13-17(12-24-26)28(29)30/h5-13H,14H2,1-4H3.
What are the key properties of 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
3,5-bis(3,4-dimethoxyphenyl)-1-[(4-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(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 19586572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).