(2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

C22H24N2O4 — CID 55311397

IUPAC(2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCCOc1ccccc1COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H24N2O4/c1-2-27-20-11-7-6-10-18(20)16-28-22(26)13-12-21(25)24-15-14-19(23-24)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
InChIKeyKYGPCPIVHFAQFR-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.55
Rot. Bonds8

About (2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

(2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 55311397) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

Compound Name(2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
PubChem CID55311397
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCCOc1ccccc1COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H24N2O4/c1-2-27-20-11-7-6-10-18(20)16-28-22(26)13-12-21(25)24-15-14-19(23-24)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
InChIKeyKYGPCPIVHFAQFR-UHFFFAOYSA-N
XLogP3.55
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844659
1-[5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 66866499
2-(2-benzylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 26001928
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55579267
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2-propoxyphenyl)butanamide
CID 30236494
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 41317750
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683360
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 41317625
2-[(2-methoxyphenyl)methylsulfonyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 86989540
N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51161883
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 42900061
N-[2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethoxy]phenyl]acetamide
CID 51075010

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The IUPAC name of (2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (CID 55311397) is (2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.
What is the SMILES notation for (2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The canonical SMILES for (2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is CCOc1ccccc1COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of (2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The InChIKey is KYGPCPIVHFAQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-27-20-11-7-6-10-18(20)16-28-22(26)13-12-21(25)24-15-14-19(23-24)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3.
What are the key properties of (2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
(2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 380.44 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 55311397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).