[acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate

C25H25N3O4 — CID 15461757

IUPAC[acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate
SMILESCOc1ccc(-n2nc(C#CC(C)N(OC(C)=O)C(C)=O)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O4/c1-17-6-9-21(10-7-17)25-16-22(11-8-18(2)28(19(3)29)32-20(4)30)26-27(25)23-12-14-24(31-5)15-13-23/h6-7,9-10,12-16,18H,1-5H3
InChIKeyWHWXFXGXQJWMLW-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.92
Rot. Bonds4

About [acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate

[acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate (PubChem CID 15461757) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is [acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate.

Molecular Properties

Compound Name[acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate
PubChem CID15461757
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name[acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate
SMILESCOc1ccc(-n2nc(C#CC(C)N(OC(C)=O)C(C)=O)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O4/c1-17-6-9-21(10-7-17)25-16-22(11-8-18(2)28(19(3)29)32-20(4)30)26-27(25)23-12-14-24(31-5)15-13-23/h6-7,9-10,12-16,18H,1-5H3
InChIKeyWHWXFXGXQJWMLW-UHFFFAOYSA-N
XLogP3.92
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine
CID 15461756
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl] acetate
CID 150185883
3-methoxy-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazole
CID 173202359
1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 94962094
N-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 59486572
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
5-[4-(2-hydroxyethoxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 58806840
N-[4-[3-cyano-5-(4-methoxyphenyl)pyrazol-1-yl]phenyl]formamide
CID 19886103
[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-(2-methoxyphenyl)methanone
CID 14871128
5-(4-methoxyphenyl)-N-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide
CID 166208629
methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate
CID 14871173
ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate
CID 14871154

Frequently Asked Questions

What is the IUPAC name of [acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate?
The IUPAC name of [acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate (CID 15461757) is [acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate.
What is the SMILES notation for [acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate?
The canonical SMILES for [acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate is COc1ccc(-n2nc(C#CC(C)N(OC(C)=O)C(C)=O)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of [acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate?
The InChIKey is WHWXFXGXQJWMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-17-6-9-21(10-7-17)25-16-22(11-8-18(2)28(19(3)29)32-20(4)30)26-27(25)23-12-14-24(31-5)15-13-23/h6-7,9-10,12-16,18H,1-5H3.
What are the key properties of [acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate?
[acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate has a molecular weight of 431.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]amino] acetate is sourced from PubChem (CID 15461757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).