2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol

C16H25N7O3 — CID 67577247

IUPAC2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol
SMILES[H]/N=C1C(=N/c2cc(OCCO)c(N)cc2N)/C(CN(C)C)=NN/1CCO
InChIInChI=1S/C16H25N7O3/c1-22(2)9-13-15(16(19)23(21-13)3-4-24)20-12-8-14(26-6-5-25)11(18)7-10(12)17/h7-8,19,24-25H,3-6,9,17-18H2,1-2H3/b19-16-,20-15+
InChIKeyJSMVOWFQZLPKPV-IVZHSGHVSA-N
MW363.42 g/mol
LogP-0.50
Rot. Bonds8

About 2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol

2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol (PubChem CID 67577247) has the molecular formula C16H25N7O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol
PubChem CID67577247
Molecular FormulaC16H25N7O3
Molecular Weight363.42 g/mol
Exact Mass363.20
IUPAC Name2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol
SMILES[H]/N=C1C(=N/c2cc(OCCO)c(N)cc2N)/C(CN(C)C)=NN/1CCO
InChIInChI=1S/C16H25N7O3/c1-22(2)9-13-15(16(19)23(21-13)3-4-24)20-12-8-14(26-6-5-25)11(18)7-10(12)17/h7-8,19,24-25H,3-6,9,17-18H2,1-2H3/b19-16-,20-15+
InChIKeyJSMVOWFQZLPKPV-IVZHSGHVSA-N
XLogP-0.50
TPSA156.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol (CID 67577247) is 2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol is [H]/N=C1C(=N/c2cc(OCCO)c(N)cc2N)/C(CN(C)C)=NN/1CCO.
What is the InChIKey of 2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol?
The InChIKey is JSMVOWFQZLPKPV-IVZHSGHVSA-N. The full InChI is InChI=1S/C16H25N7O3/c1-22(2)9-13-15(16(19)23(21-13)3-4-24)20-12-8-14(26-6-5-25)11(18)7-10(12)17/h7-8,19,24-25H,3-6,9,17-18H2,1-2H3/b19-16-,20-15+.
What are the key properties of 2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol?
2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol has a molecular weight of 363.42 g/mol, XLogP of -0.50, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-3-[(dimethylamino)methyl]-5-iminopyrazol-1-yl]ethanol is sourced from PubChem (CID 67577247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).