(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide

C26H42Br2N8O — CID 164997171

IUPAC(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C(=C\NC)C(O)c1cn(CC)nc1C(C)C.[H]/N=C(Br)/C(=C\NC)Cc1cn(CC)nc1C(C)C
InChIInChI=1S/C13H21BrN4O.C13H21BrN4/c1-5-18-7-10(11(17-18)8(2)3)12(19)9(6-16-4)13(14)15;1-5-18-8-11(12(17-18)9(2)3)6-10(7-16-4)13(14)15/h6-8,12,15-16,19H,5H2,1-4H3;7-9,15-16H,5-6H2,1-4H3/b9-6-,15-13-;10-7-,15-13-
InChIKeyHSECXXILQOTKSQ-MHRZMCDKSA-N
MW642.49 g/mol
LogP5.58
Rot. Bonds12

About (Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide

(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide (PubChem CID 164997171) has the molecular formula C26H42Br2N8O and a molecular weight of 642.49 g/mol. Its IUPAC name is (Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide.

Molecular Properties

Compound Name(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide
PubChem CID164997171
Molecular FormulaC26H42Br2N8O
Molecular Weight642.49 g/mol
Exact Mass640.18
IUPAC Name(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C(=C\NC)C(O)c1cn(CC)nc1C(C)C.[H]/N=C(Br)/C(=C\NC)Cc1cn(CC)nc1C(C)C
InChIInChI=1S/C13H21BrN4O.C13H21BrN4/c1-5-18-7-10(11(17-18)8(2)3)12(19)9(6-16-4)13(14)15;1-5-18-8-11(12(17-18)9(2)3)6-10(7-16-4)13(14)15/h6-8,12,15-16,19H,5H2,1-4H3;7-9,15-16H,5-6H2,1-4H3/b9-6-,15-13-;10-7-,15-13-
InChIKeyHSECXXILQOTKSQ-MHRZMCDKSA-N
XLogP5.58
TPSA127.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.49
LogP ≤ 55.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide?
The IUPAC name of (Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide (CID 164997171) is (Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide.
What is the SMILES notation for (Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide?
The canonical SMILES for (Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide is [H]/N=C(Br)/C(=C\NC)C(O)c1cn(CC)nc1C(C)C.[H]/N=C(Br)/C(=C\NC)Cc1cn(CC)nc1C(C)C.
What is the InChIKey of (Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide?
The InChIKey is HSECXXILQOTKSQ-MHRZMCDKSA-N. The full InChI is InChI=1S/C13H21BrN4O.C13H21BrN4/c1-5-18-7-10(11(17-18)8(2)3)12(19)9(6-16-4)13(14)15;1-5-18-8-11(12(17-18)9(2)3)6-10(7-16-4)13(14)15/h6-8,12,15-16,19H,5H2,1-4H3;7-9,15-16H,5-6H2,1-4H3/b9-6-,15-13-;10-7-,15-13-.
What are the key properties of (Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide?
(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide has a molecular weight of 642.49 g/mol, XLogP of 5.58, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide;(Z)-2-[(1-ethyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(methylamino)prop-2-enimidoyl bromide is sourced from PubChem (CID 164997171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).