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

C17H19N7O3 — CID 23536218

IUPACmethyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCCCO)n3)n[nH]2)cc1
InChIInChI=1S/C17H19N7O3/c1-27-15(26)12-5-3-11(4-6-12)13-9-14(24-23-13)21-17-20-10-19-16(22-17)18-7-2-8-25/h3-6,9-10,25H,2,7-8H2,1H3,(H3,18,19,20,21,22,23,24)
InChIKeyUMXOLCLDELUUMS-UHFFFAOYSA-N
MW369.39 g/mol
LogP1.59
Rot. Bonds8

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

methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (PubChem CID 23536218) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
PubChem CID23536218
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Namemethyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCCCO)n3)n[nH]2)cc1
InChIInChI=1S/C17H19N7O3/c1-27-15(26)12-5-3-11(4-6-12)13-9-14(24-23-13)21-17-20-10-19-16(22-17)18-7-2-8-25/h3-6,9-10,25H,2,7-8H2,1H3,(H3,18,19,20,21,22,23,24)
InChIKeyUMXOLCLDELUUMS-UHFFFAOYSA-N
XLogP1.59
TPSA137.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[[4-(4,5-dimethoxy-2-methylanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
CID 23536184
methyl 4-[3-[[4-[3-(2-oxoethyl)anilino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
CID 23536204
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 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate
CID 112937969
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]carbamoyl]benzoate
CID 155970115
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 56659515
methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate
CID 21023715
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (CID 23536218) is methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ncnc(NCCCO)n3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The InChIKey is UMXOLCLDELUUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3/c1-27-15(26)12-5-3-11(4-6-12)13-9-14(24-23-13)21-17-20-10-19-16(22-17)18-7-2-8-25/h3-6,9-10,25H,2,7-8H2,1H3,(H3,18,19,20,21,22,23,24).
What are the key properties of methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate has a molecular weight of 369.39 g/mol, XLogP of 1.59, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 23536218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).