N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C19H24ClF2IN6O2 — CID 109435620

IUPACN'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C19H23ClF2N6O2.HI/c1-3-23-19(24-9-13-8-14(20)4-5-16(13)30-18(21)22)27-6-7-28(17(29)12-27)15-10-25-26(2)11-15;/h4-5,8,10-11,18H,3,6-7,9,12H2,1-2H3,(H,23,24);1H
InChIKeyQWYLMJXZLHHCRC-UHFFFAOYSA-N
MW568.79 g/mol
LogP3.11
Rot. Bonds6

About N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435620) has the molecular formula C19H24ClF2IN6O2 and a molecular weight of 568.79 g/mol. Its IUPAC name is N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID109435620
Molecular FormulaC19H24ClF2IN6O2
Molecular Weight568.79 g/mol
Exact Mass568.07
IUPAC NameN'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C19H23ClF2N6O2.HI/c1-3-23-19(24-9-13-8-14(20)4-5-16(13)30-18(21)22)27-6-7-28(17(29)12-27)15-10-25-26(2)11-15;/h4-5,8,10-11,18H,3,6-7,9,12H2,1-2H3,(H,23,24);1H
InChIKeyQWYLMJXZLHHCRC-UHFFFAOYSA-N
XLogP3.11
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435620) is N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is QWYLMJXZLHHCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N6O2.HI/c1-3-23-19(24-9-13-8-14(20)4-5-16(13)30-18(21)22)27-6-7-28(17(29)12-27)15-10-25-26(2)11-15;/h4-5,8,10-11,18H,3,6-7,9,12H2,1-2H3,(H,23,24);1H.
What are the key properties of N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 568.79 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).