ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C20H25N3O5 — CID 75387915

IUPACethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)N2CCCC(OC(C)=O)C2)C1
InChIInChI=1S/C20H25N3O5/c1-3-27-20(26)17-12-18(23(21-17)15-8-5-4-6-9-15)19(25)22-11-7-10-16(13-22)28-14(2)24/h4-6,8-9,16,18H,3,7,10-13H2,1-2H3
InChIKeyMDOXTOYGNABYPE-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.74
Rot. Bonds5

About ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 75387915) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID75387915
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Nameethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)N2CCCC(OC(C)=O)C2)C1
InChIInChI=1S/C20H25N3O5/c1-3-27-20(26)17-12-18(23(21-17)15-8-5-4-6-9-15)19(25)22-11-7-10-16(13-22)28-14(2)24/h4-6,8-9,16,18H,3,7,10-13H2,1-2H3
InChIKeyMDOXTOYGNABYPE-UHFFFAOYSA-N
XLogP1.74
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 75387915) is ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)N2CCCC(OC(C)=O)C2)C1.
What is the InChIKey of ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is MDOXTOYGNABYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-3-27-20(26)17-12-18(23(21-17)15-8-5-4-6-9-15)19(25)22-11-7-10-16(13-22)28-14(2)24/h4-6,8-9,16,18H,3,7,10-13H2,1-2H3.
What are the key properties of ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-acetyloxypiperidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 75387915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).