N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C19H22ClFN6O — CID 109434353

IUPACN-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(/NC1CC1c1c(F)cccc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H22ClFN6O/c1-22-19(24-16-8-13(16)18-14(20)4-3-5-15(18)21)26-6-7-27(17(28)11-26)12-9-23-25(2)10-12/h3-5,9-10,13,16H,6-8,11H2,1-2H3,(H,22,24)
InChIKeyNXZLUZWSTCZRNS-UHFFFAOYSA-N
MW404.88 g/mol
LogP1.99
Rot. Bonds3

About N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109434353) has the molecular formula C19H22ClFN6O and a molecular weight of 404.88 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109434353
Molecular FormulaC19H22ClFN6O
Molecular Weight404.88 g/mol
Exact Mass404.15
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(/NC1CC1c1c(F)cccc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H22ClFN6O/c1-22-19(24-16-8-13(16)18-14(20)4-3-5-15(18)21)26-6-7-27(17(28)11-26)12-9-23-25(2)10-12/h3-5,9-10,13,16H,6-8,11H2,1-2H3,(H,22,24)
InChIKeyNXZLUZWSTCZRNS-UHFFFAOYSA-N
XLogP1.99
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109434353) is N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(/NC1CC1c1c(F)cccc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is NXZLUZWSTCZRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6O/c1-22-19(24-16-8-13(16)18-14(20)4-3-5-15(18)21)26-6-7-27(17(28)11-26)12-9-23-25(2)10-12/h3-5,9-10,13,16H,6-8,11H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 404.88 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109434353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).