3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid

C27H31N3O4 — CID 174446018

IUPAC3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
SMILES[H]/N=C(\C(=O)Cc1ccc(OCc2ccccc2C)cc1)C(CC)c1ccn(CC(C)C(=O)O)n1
InChIInChI=1S/C27H31N3O4/c1-4-23(24-13-14-30(29-24)16-19(3)27(32)33)26(28)25(31)15-20-9-11-22(12-10-20)34-17-21-8-6-5-7-18(21)2/h5-14,19,23,28H,4,15-17H2,1-3H3,(H,32,33)/b28-26-
InChIKeyQTUUEQKMYXLMNF-SGEDCAFJSA-N
MW461.56 g/mol
LogP4.82
Rot. Bonds12

About 3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid

3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 174446018) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID174446018
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
SMILES[H]/N=C(\C(=O)Cc1ccc(OCc2ccccc2C)cc1)C(CC)c1ccn(CC(C)C(=O)O)n1
InChIInChI=1S/C27H31N3O4/c1-4-23(24-13-14-30(29-24)16-19(3)27(32)33)26(28)25(31)15-20-9-11-22(12-10-20)34-17-21-8-6-5-7-18(21)2/h5-14,19,23,28H,4,15-17H2,1-3H3,(H,32,33)/b28-26-
InChIKeyQTUUEQKMYXLMNF-SGEDCAFJSA-N
XLogP4.82
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid (CID 174446018) is 3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid is [H]/N=C(\C(=O)Cc1ccc(OCc2ccccc2C)cc1)C(CC)c1ccn(CC(C)C(=O)O)n1.
What is the InChIKey of 3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is QTUUEQKMYXLMNF-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-23(24-13-14-30(29-24)16-19(3)27(32)33)26(28)25(31)15-20-9-11-22(12-10-20)34-17-21-8-6-5-7-18(21)2/h5-14,19,23,28H,4,15-17H2,1-3H3,(H,32,33)/b28-26-.
What are the key properties of 3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid?
3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 174446018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).