(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone

C22H25ClN2O2 — CID 3107201

IUPAC(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H25ClN2O2/c1-5-19-14-22(27,17-10-12-18(23)13-11-17)25(24-19)20(26)15-6-8-16(9-7-15)21(2,3)4/h6-13,27H,5,14H2,1-4H3
InChIKeyFOWIVGYKFPWWPH-UHFFFAOYSA-N
MW384.91 g/mol
LogP5.09
Rot. Bonds3

About (4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone

(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone (PubChem CID 3107201) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
PubChem CID3107201
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H25ClN2O2/c1-5-19-14-22(27,17-10-12-18(23)13-11-17)25(24-19)20(26)15-6-8-16(9-7-15)21(2,3)4/h6-13,27H,5,14H2,1-4H3
InChIKeyFOWIVGYKFPWWPH-UHFFFAOYSA-N
XLogP5.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone (CID 3107201) is (4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone is CCC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of (4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone?
The InChIKey is FOWIVGYKFPWWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-5-19-14-22(27,17-10-12-18(23)13-11-17)25(24-19)20(26)15-6-8-16(9-7-15)21(2,3)4/h6-13,27H,5,14H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone?
(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone has a molecular weight of 384.91 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3107201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).