methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

C22H19N7O3 — CID 23536204

IUPACmethyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cccc(CC=O)c4)n3)n[nH]2)cc1
InChIInChI=1S/C22H19N7O3/c1-32-20(31)16-7-5-15(6-8-16)18-12-19(29-28-18)26-22-24-13-23-21(27-22)25-17-4-2-3-14(11-17)9-10-30/h2-8,10-13H,9H2,1H3,(H3,23,24,25,26,27,28,29)
InChIKeyHYVQPVAPBANNIT-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.28
Rot. Bonds8

About methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (PubChem CID 23536204) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
PubChem CID23536204
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Namemethyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cccc(CC=O)c4)n3)n[nH]2)cc1
InChIInChI=1S/C22H19N7O3/c1-32-20(31)16-7-5-15(6-8-16)18-12-19(29-28-18)26-22-24-13-23-21(27-22)25-17-4-2-3-14(11-17)9-10-30/h2-8,10-13H,9H2,1H3,(H3,23,24,25,26,27,28,29)
InChIKeyHYVQPVAPBANNIT-UHFFFAOYSA-N
XLogP3.28
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
CID 23536218
methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
CID 23536184
2-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536686
ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 144790688
methyl 3-[[4-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893506
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
4-N-[(4-fluorophenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-(pyridin-2-ylmethyl)-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine;2-[3-[[4-[[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid;3-[3-[[4-[[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid;2-[2-methoxy-5-[[4-[[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid;methyl 4-[3-[[4-[3-(2H-tetrazol-5-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
CID 159908902
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (CID 23536204) is methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cccc(CC=O)c4)n3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The InChIKey is HYVQPVAPBANNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c1-32-20(31)16-7-5-15(6-8-16)18-12-19(29-28-18)26-22-24-13-23-21(27-22)25-17-4-2-3-14(11-17)9-10-30/h2-8,10-13H,9H2,1H3,(H3,23,24,25,26,27,28,29).
What are the key properties of methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate has a molecular weight of 429.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 23536204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).