N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C20H25BrN6O — CID 109434369

IUPACN-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(Br)c2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H25BrN6O/c1-22-19(23-14-20(6-7-20)15-4-3-5-16(21)10-15)26-8-9-27(18(28)13-26)17-11-24-25(2)12-17/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,22,23)
InChIKeyXBFYDIRFSSBARB-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.14
Rot. Bonds4

About N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109434369) has the molecular formula C20H25BrN6O and a molecular weight of 445.37 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109434369
Molecular FormulaC20H25BrN6O
Molecular Weight445.37 g/mol
Exact Mass444.13
IUPAC NameN-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(Br)c2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H25BrN6O/c1-22-19(23-14-20(6-7-20)15-4-3-5-16(21)10-15)26-8-9-27(18(28)13-26)17-11-24-25(2)12-17/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,22,23)
InChIKeyXBFYDIRFSSBARB-UHFFFAOYSA-N
XLogP2.14
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.14
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-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109434369) is N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCC1(c2cccc(Br)c2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is XBFYDIRFSSBARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6O/c1-22-19(23-14-20(6-7-20)15-4-3-5-16(21)10-15)26-8-9-27(18(28)13-26)17-11-24-25(2)12-17/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,22,23).
What are the key properties of N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 445.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109434369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).