ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C19H24N2O5 — CID 540535

IUPACethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(C)=O)C1C1COC(C)(C)O1
InChIInChI=1S/C19H24N2O5/c1-5-24-18(23)16-15(14-11-25-19(3,4)26-14)17(12(2)22)21(20-16)13-9-7-6-8-10-13/h6-10,14-15,17H,5,11H2,1-4H3
InChIKeyHQDNUOFIRWGWCT-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.15
Rot. Bonds5

About ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 540535) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID540535
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nameethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(C)=O)C1C1COC(C)(C)O1
InChIInChI=1S/C19H24N2O5/c1-5-24-18(23)16-15(14-11-25-19(3,4)26-14)17(12(2)22)21(20-16)13-9-7-6-8-10-13/h6-10,14-15,17H,5,11H2,1-4H3
InChIKeyHQDNUOFIRWGWCT-UHFFFAOYSA-N
XLogP2.15
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate with MolForge

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Related Compounds

O5-ethyl O3,O4-dimethyl (4R)-2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate
CID 176468672
5-O-ethyl 3-O,4-O-dimethyl (3R,4S)-2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate
CID 13261367
ethyl (3R,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 101696563
5-O-ethyl 3-O,4-O-dimethyl (4S)-2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate
CID 353276
dimethyl 3-acetyl-1-phenyl-4,5-dihydro-1H-pyrazole-4,5-dicarboxylate
CID 12528247
5-O-ethyl 3-O,4-O-dimethyl (3S,4R)-2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate
CID 92530137
5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate
CID 3973379
methyl (3R,3aR,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate
CID 11780727
methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate
CID 11832588
Ethyl 3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 12429089
dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 12528248
Cyclohex-3-en-1-ylmethyl 3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56428717

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 540535) is ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(C)=O)C1C1COC(C)(C)O1.
What is the InChIKey of ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is HQDNUOFIRWGWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-5-24-18(23)16-15(14-11-25-19(3,4)26-14)17(12(2)22)21(20-16)13-9-7-6-8-10-13/h6-10,14-15,17H,5,11H2,1-4H3.
What are the key properties of ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 540535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).