(4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate

C24H18N2O3 — CID 12629783

IUPAC(4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C24H18N2O3/c1-17-21(22(27)18-11-5-2-6-12-18)23(26(25-17)20-15-9-4-10-16-20)29-24(28)19-13-7-3-8-14-19/h2-16H,1H3
InChIKeyHJQNJZXFPQXDPX-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.63
Rot. Bonds5

About (4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate

(4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate (PubChem CID 12629783) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate
PubChem CID12629783
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name(4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C24H18N2O3/c1-17-21(22(27)18-11-5-2-6-12-18)23(26(25-17)20-15-9-4-10-16-20)29-24(28)19-13-7-3-8-14-19/h2-16H,1H3
InChIKeyHJQNJZXFPQXDPX-UHFFFAOYSA-N
XLogP4.63
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate?
The IUPAC name of (4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate (CID 12629783) is (4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate.
What is the SMILES notation for (4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate?
The canonical SMILES for (4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccccc2)c1C(=O)c1ccccc1.
What is the InChIKey of (4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate?
The InChIKey is HJQNJZXFPQXDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-17-21(22(27)18-11-5-2-6-12-18)23(26(25-17)20-15-9-4-10-16-20)29-24(28)19-13-7-3-8-14-19/h2-16H,1H3.
What are the key properties of (4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate?
(4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate has a molecular weight of 382.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-3-methyl-1-phenylpyrazol-5-yl) benzoate is sourced from PubChem (CID 12629783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).