[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C20H21N3O4 — CID 2080105

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C20H21N3O4/c1-14-19(15(2)23(22-14)12-16-7-4-3-5-8-16)20(25)27-13-18(24)21-11-17-9-6-10-26-17/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyJXYSNRKNHNSFCV-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.61
Rot. Bonds7

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2080105) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2080105
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C20H21N3O4/c1-14-19(15(2)23(22-14)12-16-7-4-3-5-8-16)20(25)27-13-18(24)21-11-17-9-6-10-26-17/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyJXYSNRKNHNSFCV-UHFFFAOYSA-N
XLogP2.61
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 2080105) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is JXYSNRKNHNSFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14-19(15(2)23(22-14)12-16-7-4-3-5-8-16)20(25)27-13-18(24)21-11-17-9-6-10-26-17/h3-10H,11-13H2,1-2H3,(H,21,24).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2080105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).