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

C23H22ClN5O6 — CID 19587258

IUPAC4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCOc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC
InChIInChI=1S/C23H22ClN5O6/c1-32-17-7-5-14(9-19(17)34-3)22-21(24)23(15-6-8-18(33-2)20(10-15)35-4)28(26-22)13-27-12-16(11-25-27)29(30)31/h5-12H,13H2,1-4H3
InChIKeyJUBJWRUXRJPTRK-UHFFFAOYSA-N
MW499.91 g/mol
LogP4.52
Rot. Bonds9

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

4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 19587258) has the molecular formula C23H22ClN5O6 and a molecular weight of 499.91 g/mol. Its IUPAC name is 4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID19587258
Molecular FormulaC23H22ClN5O6
Molecular Weight499.91 g/mol
Exact Mass499.13
IUPAC Name4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCOc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC
InChIInChI=1S/C23H22ClN5O6/c1-32-17-7-5-14(9-19(17)34-3)22-21(24)23(15-6-8-18(33-2)20(10-15)35-4)28(26-22)13-27-12-16(11-25-27)29(30)31/h5-12H,13H2,1-4H3
InChIKeyJUBJWRUXRJPTRK-UHFFFAOYSA-N
XLogP4.52
TPSA115.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.91
LogP ≤ 54.52
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-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587209
4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
CID 17025284
4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587361
3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19586572
4-ethyl-3,5-bis(4-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587432
4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 17025537
4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
CID 17025026
1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
CID 19586555
4-chloro-1-cyclopentyl-3,5-bis(3,4-dimethoxyphenyl)pyrazole
CID 19587515
3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083991
methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate
CID 19586972
methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate
CID 17025303

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (CID 19587258) is 4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is COc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC.
What is the InChIKey of 4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is JUBJWRUXRJPTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O6/c1-32-17-7-5-14(9-19(17)34-3)22-21(24)23(15-6-8-18(33-2)20(10-15)35-4)28(26-22)13-27-12-16(11-25-27)29(30)31/h5-12H,13H2,1-4H3.
What are the key properties of 4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 499.91 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 19587258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).