1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide

C12H13BrN4O — CID 82976424

IUPAC1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide
SMILESCC(N)c1ccc(Br)cc1-n1cc(C(N)=O)cn1
InChIInChI=1S/C12H13BrN4O/c1-7(14)10-3-2-9(13)4-11(10)17-6-8(5-16-17)12(15)18/h2-7H,14H2,1H3,(H2,15,18)
InChIKeyZRUHAZFRRAGUNG-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.75
Rot. Bonds3

About 1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide

1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide (PubChem CID 82976424) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide
PubChem CID82976424
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide
SMILESCC(N)c1ccc(Br)cc1-n1cc(C(N)=O)cn1
InChIInChI=1S/C12H13BrN4O/c1-7(14)10-3-2-9(13)4-11(10)17-6-8(5-16-17)12(15)18/h2-7H,14H2,1H3,(H2,15,18)
InChIKeyZRUHAZFRRAGUNG-UHFFFAOYSA-N
XLogP1.75
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide (CID 82976424) is 1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide is CC(N)c1ccc(Br)cc1-n1cc(C(N)=O)cn1.
What is the InChIKey of 1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide?
The InChIKey is ZRUHAZFRRAGUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-7(14)10-3-2-9(13)4-11(10)17-6-8(5-16-17)12(15)18/h2-7H,14H2,1H3,(H2,15,18).
What are the key properties of 1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide?
1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide has a molecular weight of 309.17 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)-5-bromophenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 82976424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).