2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol

C37H42N8O3 — CID 145145669

IUPAC2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol
SMILESCC(c1ccccc1)n1cc(C(/C=C(\N)c2ccccc2O)=C(N)N)cn1.Nc1nnc(-c2ccccc2O)cc1OC1CCCCC1
InChIInChI=1S/C21H23N5O.C16H19N3O2/c1-14(15-7-3-2-4-8-15)26-13-16(12-25-26)18(21(23)24)11-19(22)17-9-5-6-10-20(17)27;17-16-15(21-11-6-2-1-3-7-11)10-13(18-19-16)12-8-4-5-9-14(12)20/h2-14,27H,22-24H2,1H3;4-5,8-11,20H,1-3,6-7H2,(H2,17,19)/b19-11-;
InChIKeyMANYJVOGMFWQKE-XHFAFUTOSA-N
MW646.80 g/mol
LogP5.93
Rot. Bonds8

About 2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol

2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol (PubChem CID 145145669) has the molecular formula C37H42N8O3 and a molecular weight of 646.80 g/mol. Its IUPAC name is 2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol
PubChem CID145145669
Molecular FormulaC37H42N8O3
Molecular Weight646.80 g/mol
Exact Mass646.34
IUPAC Name2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol
SMILESCC(c1ccccc1)n1cc(C(/C=C(\N)c2ccccc2O)=C(N)N)cn1.Nc1nnc(-c2ccccc2O)cc1OC1CCCCC1
InChIInChI=1S/C21H23N5O.C16H19N3O2/c1-14(15-7-3-2-4-8-15)26-13-16(12-25-26)18(21(23)24)11-19(22)17-9-5-6-10-20(17)27;17-16-15(21-11-6-2-1-3-7-11)10-13(18-19-16)12-8-4-5-9-14(12)20/h2-14,27H,22-24H2,1H3;4-5,8-11,20H,1-3,6-7H2,(H2,17,19)/b19-11-;
InChIKeyMANYJVOGMFWQKE-XHFAFUTOSA-N
XLogP5.93
TPSA197.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 55.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol?
The IUPAC name of 2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol (CID 145145669) is 2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for 2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol is CC(c1ccccc1)n1cc(C(/C=C(\N)c2ccccc2O)=C(N)N)cn1.Nc1nnc(-c2ccccc2O)cc1OC1CCCCC1.
What is the InChIKey of 2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol?
The InChIKey is MANYJVOGMFWQKE-XHFAFUTOSA-N. The full InChI is InChI=1S/C21H23N5O.C16H19N3O2/c1-14(15-7-3-2-4-8-15)26-13-16(12-25-26)18(21(23)24)11-19(22)17-9-5-6-10-20(17)27;17-16-15(21-11-6-2-1-3-7-11)10-13(18-19-16)12-8-4-5-9-14(12)20/h2-14,27H,22-24H2,1H3;4-5,8-11,20H,1-3,6-7H2,(H2,17,19)/b19-11-;.
What are the key properties of 2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol?
2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol has a molecular weight of 646.80 g/mol, XLogP of 5.93, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-5-cyclohexyloxypyridazin-3-yl)phenol;2-[(1Z)-1,4,4-triamino-3-[1-(1-phenylethyl)pyrazol-4-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 145145669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).