[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate

C31H28N2O3 — CID 3682619

IUPAC[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccccc2)c(C)c1
InChIInChI=1S/C31H28N2O3/c1-20-15-21(2)30(22(3)16-20)31(35)36-19-29(34)33-28(24-10-5-4-6-11-24)18-27(32-33)26-14-13-23-9-7-8-12-25(23)17-26/h4-17,28H,18-19H2,1-3H3
InChIKeySSDSIOGOVWBRHV-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.30
Rot. Bonds5

About [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate

[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate (PubChem CID 3682619) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate
PubChem CID3682619
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccccc2)c(C)c1
InChIInChI=1S/C31H28N2O3/c1-20-15-21(2)30(22(3)16-20)31(35)36-19-29(34)33-28(24-10-5-4-6-11-24)18-27(32-33)26-14-13-23-9-7-8-12-25(23)17-26/h4-17,28H,18-19H2,1-3H3
InChIKeySSDSIOGOVWBRHV-UHFFFAOYSA-N
XLogP6.30
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate (CID 3682619) is [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCC(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccccc2)c(C)c1.
What is the InChIKey of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate?
The InChIKey is SSDSIOGOVWBRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-20-15-21(2)30(22(3)16-20)31(35)36-19-29(34)33-28(24-10-5-4-6-11-24)18-27(32-33)26-14-13-23-9-7-8-12-25(23)17-26/h4-17,28H,18-19H2,1-3H3.
What are the key properties of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate?
[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate has a molecular weight of 476.58 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 3682619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).