2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C22H19N5O4 — CID 4879236

IUPAC2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)COn3nnc4ccccc43)C(c3ccco3)C2)cc1
InChIInChI=1S/C22H19N5O4/c1-29-16-10-8-15(9-11-16)18-13-20(21-7-4-12-30-21)26(24-18)22(28)14-31-27-19-6-3-2-5-17(19)23-25-27/h2-12,20H,13-14H2,1H3
InChIKeyFBODFAZAYRCPRB-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.84
Rot. Bonds6

About 2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 4879236) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID4879236
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)COn3nnc4ccccc43)C(c3ccco3)C2)cc1
InChIInChI=1S/C22H19N5O4/c1-29-16-10-8-15(9-11-16)18-13-20(21-7-4-12-30-21)26(24-18)22(28)14-31-27-19-6-3-2-5-17(19)23-25-27/h2-12,20H,13-14H2,1H3
InChIKeyFBODFAZAYRCPRB-UHFFFAOYSA-N
XLogP2.84
TPSA94.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 4879236) is 2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)COn3nnc4ccccc43)C(c3ccco3)C2)cc1.
What is the InChIKey of 2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is FBODFAZAYRCPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-29-16-10-8-15(9-11-16)18-13-20(21-7-4-12-30-21)26(24-18)22(28)14-31-27-19-6-3-2-5-17(19)23-25-27/h2-12,20H,13-14H2,1H3.
What are the key properties of 2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 417.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yloxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 4879236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).