4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol

C27H29N3O5 — CID 141477691

IUPAC4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol
SMILESC=CC(C)(C)c1cc(C2CC(c3ccc(O)cc3)NN2c2cccc([N+](=O)[O-])c2)c(OC)cc1O
InChIInChI=1S/C27H29N3O5/c1-5-27(2,3)22-14-21(26(35-4)16-25(22)32)24-15-23(17-9-11-20(31)12-10-17)28-29(24)18-7-6-8-19(13-18)30(33)34/h5-14,16,23-24,28,31-32H,1,15H2,2-4H3
InChIKeyPZUQMGVUMUMFLZ-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.68
Rot. Bonds7

About 4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol

4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol (PubChem CID 141477691) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol.

Molecular Properties

Compound Name4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol
PubChem CID141477691
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol
SMILESC=CC(C)(C)c1cc(C2CC(c3ccc(O)cc3)NN2c2cccc([N+](=O)[O-])c2)c(OC)cc1O
InChIInChI=1S/C27H29N3O5/c1-5-27(2,3)22-14-21(26(35-4)16-25(22)32)24-15-23(17-9-11-20(31)12-10-17)28-29(24)18-7-6-8-19(13-18)30(33)34/h5-14,16,23-24,28,31-32H,1,15H2,2-4H3
InChIKeyPZUQMGVUMUMFLZ-UHFFFAOYSA-N
XLogP5.68
TPSA108.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
The IUPAC name of 4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol (CID 141477691) is 4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol.
What is the SMILES notation for 4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
The canonical SMILES for 4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol is C=CC(C)(C)c1cc(C2CC(c3ccc(O)cc3)NN2c2cccc([N+](=O)[O-])c2)c(OC)cc1O.
What is the InChIKey of 4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
The InChIKey is PZUQMGVUMUMFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-5-27(2,3)22-14-21(26(35-4)16-25(22)32)24-15-23(17-9-11-20(31)12-10-17)28-29(24)18-7-6-8-19(13-18)30(33)34/h5-14,16,23-24,28,31-32H,1,15H2,2-4H3.
What are the key properties of 4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol?
4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol has a molecular weight of 475.55 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxyphenyl)-2-(3-nitrophenyl)pyrazolidin-3-yl]-5-methoxy-2-(2-methylbut-3-en-2-yl)phenol is sourced from PubChem (CID 141477691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).