N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide

C17H15BrN4O — CID 174774870

IUPACN-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide
SMILESNCc1ccccc1-n1ccc(NC(=O)c2ccccc2Br)n1
InChIInChI=1S/C17H15BrN4O/c18-14-7-3-2-6-13(14)17(23)20-16-9-10-22(21-16)15-8-4-1-5-12(15)11-19/h1-10H,11,19H2,(H,20,21,23)
InChIKeySIHLKPGSBJEERH-UHFFFAOYSA-N
MW371.24 g/mol
LogP3.35
Rot. Bonds4

About N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide

N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide (PubChem CID 174774870) has the molecular formula C17H15BrN4O and a molecular weight of 371.24 g/mol. Its IUPAC name is N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide
PubChem CID174774870
Molecular FormulaC17H15BrN4O
Molecular Weight371.24 g/mol
Exact Mass370.04
IUPAC NameN-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide
SMILESNCc1ccccc1-n1ccc(NC(=O)c2ccccc2Br)n1
InChIInChI=1S/C17H15BrN4O/c18-14-7-3-2-6-13(14)17(23)20-16-9-10-22(21-16)15-8-4-1-5-12(15)11-19/h1-10H,11,19H2,(H,20,21,23)
InChIKeySIHLKPGSBJEERH-UHFFFAOYSA-N
XLogP3.35
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide?
The IUPAC name of N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide (CID 174774870) is N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide.
What is the SMILES notation for N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide?
The canonical SMILES for N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide is NCc1ccccc1-n1ccc(NC(=O)c2ccccc2Br)n1.
What is the InChIKey of N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide?
The InChIKey is SIHLKPGSBJEERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O/c18-14-7-3-2-6-13(14)17(23)20-16-9-10-22(21-16)15-8-4-1-5-12(15)11-19/h1-10H,11,19H2,(H,20,21,23).
What are the key properties of N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide?
N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide has a molecular weight of 371.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(aminomethyl)phenyl]pyrazol-3-yl]-2-bromobenzamide is sourced from PubChem (CID 174774870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).