(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone

C18H18N2O3 — CID 3098837

IUPAC(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone
SMILESCCC1=NN(C(=O)c2ccccc2O)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H18N2O3/c1-2-14-12-18(23,13-8-4-3-5-9-13)20(19-14)17(22)15-10-6-7-11-16(15)21/h3-11,21,23H,2,12H2,1H3
InChIKeyICLVDQPERCVAHV-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.85
Rot. Bonds3

About (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone

(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone (PubChem CID 3098837) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone
PubChem CID3098837
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone
SMILESCCC1=NN(C(=O)c2ccccc2O)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H18N2O3/c1-2-14-12-18(23,13-8-4-3-5-9-13)20(19-14)17(22)15-10-6-7-11-16(15)21/h3-11,21,23H,2,12H2,1H3
InChIKeyICLVDQPERCVAHV-UHFFFAOYSA-N
XLogP2.85
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone?
The IUPAC name of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone (CID 3098837) is (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone.
What is the SMILES notation for (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone?
The canonical SMILES for (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone is CCC1=NN(C(=O)c2ccccc2O)C(O)(c2ccccc2)C1.
What is the InChIKey of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone?
The InChIKey is ICLVDQPERCVAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-14-12-18(23,13-8-4-3-5-9-13)20(19-14)17(22)15-10-6-7-11-16(15)21/h3-11,21,23H,2,12H2,1H3.
What are the key properties of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone?
(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone has a molecular weight of 310.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 3098837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).