N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide

C15H18BrN3O — CID 60958671

IUPACN-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide
SMILESCCCN(C(=O)c1cn[nH]c1)C(C)c1ccccc1Br
InChIInChI=1S/C15H18BrN3O/c1-3-8-19(15(20)12-9-17-18-10-12)11(2)13-6-4-5-7-14(13)16/h4-7,9-11H,3,8H2,1-2H3,(H,17,18)
InChIKeyDYUBYNONHIWPSG-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.79
Rot. Bonds5

About N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide

N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide (PubChem CID 60958671) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide
PubChem CID60958671
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide
SMILESCCCN(C(=O)c1cn[nH]c1)C(C)c1ccccc1Br
InChIInChI=1S/C15H18BrN3O/c1-3-8-19(15(20)12-9-17-18-10-12)11(2)13-6-4-5-7-14(13)16/h4-7,9-11H,3,8H2,1-2H3,(H,17,18)
InChIKeyDYUBYNONHIWPSG-UHFFFAOYSA-N
XLogP3.79
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide (CID 60958671) is N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide is CCCN(C(=O)c1cn[nH]c1)C(C)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide?
The InChIKey is DYUBYNONHIWPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-3-8-19(15(20)12-9-17-18-10-12)11(2)13-6-4-5-7-14(13)16/h4-7,9-11H,3,8H2,1-2H3,(H,17,18).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide?
N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide has a molecular weight of 336.23 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 60958671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).