4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C29H27ClN4O3 — CID 4139356

IUPAC4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2cc(O)ccc2Cl)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27ClN4O3/c1-18-25(28(36)33(31(18)3)20-11-7-5-8-12-20)27(23-17-22(35)15-16-24(23)30)26-19(2)32(4)34(29(26)37)21-13-9-6-10-14-21/h5-17,27,35H,1-4H3
InChIKeyOXQAMXYGXCZHJX-UHFFFAOYSA-N
MW515.01 g/mol
LogP4.82
Rot. Bonds5

About 4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 4139356) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID4139356
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Name4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2cc(O)ccc2Cl)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27ClN4O3/c1-18-25(28(36)33(31(18)3)20-11-7-5-8-12-20)27(23-17-22(35)15-16-24(23)30)26-19(2)32(4)34(29(26)37)21-13-9-6-10-14-21/h5-17,27,35H,1-4H3
InChIKeyOXQAMXYGXCZHJX-UHFFFAOYSA-N
XLogP4.82
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 4139356) is 4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(c2cc(O)ccc2Cl)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is OXQAMXYGXCZHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-18-25(28(36)33(31(18)3)20-11-7-5-8-12-20)27(23-17-22(35)15-16-24(23)30)26-19(2)32(4)34(29(26)37)21-13-9-6-10-14-21/h5-17,27,35H,1-4H3.
What are the key properties of 4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 515.01 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-hydroxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4139356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).