N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide

C18H16BrClN4 — CID 57382353

IUPACN-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide
SMILESC/N=C(/Nc1c(Br)c(C)nn1-c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C18H16BrClN4/c1-12-16(19)18(24(23-12)15-9-4-3-5-10-15)22-17(21-2)13-7-6-8-14(20)11-13/h3-11H,1-2H3,(H,21,22)
InChIKeyCKPRPOIRWFQYOV-UHFFFAOYSA-N
MW403.71 g/mol
LogP5.09
Rot. Bonds3

About N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide

N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide (PubChem CID 57382353) has the molecular formula C18H16BrClN4 and a molecular weight of 403.71 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide
PubChem CID57382353
Molecular FormulaC18H16BrClN4
Molecular Weight403.71 g/mol
Exact Mass402.02
IUPAC NameN-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide
SMILESC/N=C(/Nc1c(Br)c(C)nn1-c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C18H16BrClN4/c1-12-16(19)18(24(23-12)15-9-4-3-5-10-15)22-17(21-2)13-7-6-8-14(20)11-13/h3-11H,1-2H3,(H,21,22)
InChIKeyCKPRPOIRWFQYOV-UHFFFAOYSA-N
XLogP5.09
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.71
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide?
The IUPAC name of N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide (CID 57382353) is N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide?
The canonical SMILES for N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide is C/N=C(/Nc1c(Br)c(C)nn1-c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide?
The InChIKey is CKPRPOIRWFQYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4/c1-12-16(19)18(24(23-12)15-9-4-3-5-10-15)22-17(21-2)13-7-6-8-14(20)11-13/h3-11H,1-2H3,(H,21,22).
What are the key properties of N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide?
N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide has a molecular weight of 403.71 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-chloro-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 57382353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).