methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate

C27H25N3O3 — CID 18288690

IUPACmethyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C27H25N3O3/c1-18-9-12-21(13-10-18)25-23(17-30(29-25)16-20-7-5-4-6-8-20)26(31)28-24-15-22(27(32)33-3)14-11-19(24)2/h4-15,17H,16H2,1-3H3,(H,28,31)
InChIKeyVZFQIVYFWFRXFE-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.25
Rot. Bonds6

About methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate

methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate (PubChem CID 18288690) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate
PubChem CID18288690
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Namemethyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C27H25N3O3/c1-18-9-12-21(13-10-18)25-23(17-30(29-25)16-20-7-5-4-6-8-20)26(31)28-24-15-22(27(32)33-3)14-11-19(24)2/h4-15,17H,16H2,1-3H3,(H,28,31)
InChIKeyVZFQIVYFWFRXFE-UHFFFAOYSA-N
XLogP5.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-(2,4-dimethylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 18268437
1-benzyl-3-(4-chlorophenyl)-N-[2-methyl-5-(propanoylamino)phenyl]pyrazole-4-carboxamide
CID 55780324
N-(4-acetamidophenyl)-1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 18204910
1-benzyl-N-[2-(ethylamino)-2-oxoethyl]-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 9224501
1-benzyl-N-[3-(methylamino)propyl]-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 119429455
1-benzyl-N-(4-cyanophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 18225401
1-benzyl-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)pyrazole-4-carboxamide
CID 43025551
1-benzyl-N-(2-methoxy-5-methylphenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 112772180
1-benzyl-N-(2-hydroxypropyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 78803173
1-benzyl-N-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxamide
CID 9209390
1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide
CID 18228084
1-benzyl-N'-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbohydrazide
CID 43021494

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate (CID 18288690) is methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate?
The InChIKey is VZFQIVYFWFRXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-9-12-21(13-10-18)25-23(17-30(29-25)16-20-7-5-4-6-8-20)26(31)28-24-15-22(27(32)33-3)14-11-19(24)2/h4-15,17H,16H2,1-3H3,(H,28,31).
What are the key properties of methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate?
methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate has a molecular weight of 439.52 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate is sourced from PubChem (CID 18288690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).