methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate

C33H28ClN3O4 — CID 58958625

IUPACmethyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1Nc1c(-c2ccc(C(=O)c3ccccc3)cc2)c(C)nn1-c1cc(Cl)ccc1C
InChIInChI=1S/C33H28ClN3O4/c1-20-10-15-25(34)18-29(20)37-32(35-28-17-16-26(40-3)19-27(28)33(39)41-4)30(21(2)36-37)22-11-13-24(14-12-22)31(38)23-8-6-5-7-9-23/h5-19,35H,1-4H3
InChIKeyUPKHFJVLWWHEIE-UHFFFAOYSA-N
MW566.06 g/mol
LogP7.58
Rot. Bonds8

About methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate

methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate (PubChem CID 58958625) has the molecular formula C33H28ClN3O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate
PubChem CID58958625
Molecular FormulaC33H28ClN3O4
Molecular Weight566.06 g/mol
Exact Mass565.18
IUPAC Namemethyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1Nc1c(-c2ccc(C(=O)c3ccccc3)cc2)c(C)nn1-c1cc(Cl)ccc1C
InChIInChI=1S/C33H28ClN3O4/c1-20-10-15-25(34)18-29(20)37-32(35-28-17-16-26(40-3)19-27(28)33(39)41-4)30(21(2)36-37)22-11-13-24(14-12-22)31(38)23-8-6-5-7-9-23/h5-19,35H,1-4H3
InChIKeyUPKHFJVLWWHEIE-UHFFFAOYSA-N
XLogP7.58
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.06
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate?
The IUPAC name of methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate (CID 58958625) is methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate?
The canonical SMILES for methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate is COC(=O)c1cc(OC)ccc1Nc1c(-c2ccc(C(=O)c3ccccc3)cc2)c(C)nn1-c1cc(Cl)ccc1C.
What is the InChIKey of methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate?
The InChIKey is UPKHFJVLWWHEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O4/c1-20-10-15-25(34)18-29(20)37-32(35-28-17-16-26(40-3)19-27(28)33(39)41-4)30(21(2)36-37)22-11-13-24(14-12-22)31(38)23-8-6-5-7-9-23/h5-19,35H,1-4H3.
What are the key properties of methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate?
methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate has a molecular weight of 566.06 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate is sourced from PubChem (CID 58958625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).