methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate

C25H24N4O2 — CID 69136105

IUPACmethyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate
SMILESCCc1cccc(-c2cc(Nc3ccccc3C(=O)OC)n(-c3cnccc3C)n2)c1
InChIInChI=1S/C25H24N4O2/c1-4-18-8-7-9-19(14-18)22-15-24(29(28-22)23-16-26-13-12-17(23)2)27-21-11-6-5-10-20(21)25(30)31-3/h5-16,27H,4H2,1-3H3
InChIKeyDQWJWIPOPLNCFZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.34
Rot. Bonds6

About methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate

methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate (PubChem CID 69136105) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate
PubChem CID69136105
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Namemethyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate
SMILESCCc1cccc(-c2cc(Nc3ccccc3C(=O)OC)n(-c3cnccc3C)n2)c1
InChIInChI=1S/C25H24N4O2/c1-4-18-8-7-9-19(14-18)22-15-24(29(28-22)23-16-26-13-12-17(23)2)27-21-11-6-5-10-20(21)25(30)31-3/h5-16,27H,4H2,1-3H3
InChIKeyDQWJWIPOPLNCFZ-UHFFFAOYSA-N
XLogP5.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 71211734
5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69278426
5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276897
2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
CID 71211792
azane;1,3-diphenylpyrazol-5-amine;3-[(1,3-diphenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1,3-diphenylpyrazol-5-yl)amino]pyridine-4-carboxylate;3-oxo-3-phenylpropanenitrile;toluene
CID 159651958
5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69277760
methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate
CID 59286268
2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 69135936
methyl 4-methylpyridine-3-carboxylate
CID 10877301
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060061
methyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308141
methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate
CID 90332934

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate (CID 69136105) is methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate is CCc1cccc(-c2cc(Nc3ccccc3C(=O)OC)n(-c3cnccc3C)n2)c1.
What is the InChIKey of methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate?
The InChIKey is DQWJWIPOPLNCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-4-18-8-7-9-19(14-18)22-15-24(29(28-22)23-16-26-13-12-17(23)2)27-21-11-6-5-10-20(21)25(30)31-3/h5-16,27H,4H2,1-3H3.
What are the key properties of methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate?
methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate has a molecular weight of 412.49 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-ethylphenyl)-1-(4-methyl-3-pyridinyl)pyrazol-5-yl]amino]benzoate is sourced from PubChem (CID 69136105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).