3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid

C25H28N4O4 — CID 87892258

IUPAC3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid
SMILESC/C(=N/NC(=O)Cc1cccc(C(=O)O)c1)c1nn(C)c(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C25H28N4O4/c1-15(26-27-20(30)14-16-7-6-8-18(13-16)24(32)33)21-23(31)22(29(5)28-21)17-9-11-19(12-10-17)25(2,3)4/h6-13,31H,14H2,1-5H3,(H,27,30)(H,32,33)/b26-15-
InChIKeyICQOITDZXYXSSU-YSMPRRRNSA-N
MW448.52 g/mol
LogP3.87
Rot. Bonds6

About 3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid

3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid (PubChem CID 87892258) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid
PubChem CID87892258
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid
SMILESC/C(=N/NC(=O)Cc1cccc(C(=O)O)c1)c1nn(C)c(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C25H28N4O4/c1-15(26-27-20(30)14-16-7-6-8-18(13-16)24(32)33)21-23(31)22(29(5)28-21)17-9-11-19(12-10-17)25(2,3)4/h6-13,31H,14H2,1-5H3,(H,27,30)(H,32,33)/b26-15-
InChIKeyICQOITDZXYXSSU-YSMPRRRNSA-N
XLogP3.87
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid (CID 87892258) is 3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid is C/C(=N/NC(=O)Cc1cccc(C(=O)O)c1)c1nn(C)c(-c2ccc(C(C)(C)C)cc2)c1O.
What is the InChIKey of 3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid?
The InChIKey is ICQOITDZXYXSSU-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15(26-27-20(30)14-16-7-6-8-18(13-16)24(32)33)21-23(31)22(29(5)28-21)17-9-11-19(12-10-17)25(2,3)4/h6-13,31H,14H2,1-5H3,(H,27,30)(H,32,33)/b26-15-.
What are the key properties of 3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid?
3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid has a molecular weight of 448.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 87892258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).