benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate

C13H14N2O3 — CID 11565018

IUPACbenzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate
SMILESCC(=O)N1N=CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O3/c1-10(16)15-12(7-8-14-15)13(17)18-9-11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3
InChIKeyPFBCJZGSQWQCAI-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.34
Rot. Bonds3

About benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate

benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate (PubChem CID 11565018) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate
PubChem CID11565018
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namebenzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate
SMILESCC(=O)N1N=CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O3/c1-10(16)15-12(7-8-14-15)13(17)18-9-11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3
InChIKeyPFBCJZGSQWQCAI-UHFFFAOYSA-N
XLogP1.34
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate (CID 11565018) is benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate is CC(=O)N1N=CCC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is PFBCJZGSQWQCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-10(16)15-12(7-8-14-15)13(17)18-9-11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3.
What are the key properties of benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate?
benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 11565018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).