ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate

C16H20N2O3 — CID 67349738

IUPACethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate
SMILESCCOC(=O)n1[nH]c(=O)c(Cc2ccccc2)c1C(C)C
InChIInChI=1S/C16H20N2O3/c1-4-21-16(20)18-14(11(2)3)13(15(19)17-18)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,17,19)
InChIKeyALSYDVQQQGFHKY-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.90
Rot. Bonds4

About ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate

ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate (PubChem CID 67349738) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate
PubChem CID67349738
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate
SMILESCCOC(=O)n1[nH]c(=O)c(Cc2ccccc2)c1C(C)C
InChIInChI=1S/C16H20N2O3/c1-4-21-16(20)18-14(11(2)3)13(15(19)17-18)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,17,19)
InChIKeyALSYDVQQQGFHKY-UHFFFAOYSA-N
XLogP2.90
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate?
The IUPAC name of ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate (CID 67349738) is ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate?
The canonical SMILES for ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate is CCOC(=O)n1[nH]c(=O)c(Cc2ccccc2)c1C(C)C.
What is the InChIKey of ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate?
The InChIKey is ALSYDVQQQGFHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-21-16(20)18-14(11(2)3)13(15(19)17-18)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,17,19).
What are the key properties of ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate?
ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate is sourced from PubChem (CID 67349738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).