5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine

C13H17BrN4O — CID 82857561

IUPAC5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine
SMILESCCc1nn(C)c(Nc2cc(Br)cc(OC)c2)c1N
InChIInChI=1S/C13H17BrN4O/c1-4-11-12(15)13(18(2)17-11)16-9-5-8(14)6-10(7-9)19-3/h5-7,16H,4,15H2,1-3H3
InChIKeyXIMQYPUGYVXFBD-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.08
Rot. Bonds4

About 5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine

5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine (PubChem CID 82857561) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine
PubChem CID82857561
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine
SMILESCCc1nn(C)c(Nc2cc(Br)cc(OC)c2)c1N
InChIInChI=1S/C13H17BrN4O/c1-4-11-12(15)13(18(2)17-11)16-9-5-8(14)6-10(7-9)19-3/h5-7,16H,4,15H2,1-3H3
InChIKeyXIMQYPUGYVXFBD-UHFFFAOYSA-N
XLogP3.08
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine?
The IUPAC name of 5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine (CID 82857561) is 5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine is CCc1nn(C)c(Nc2cc(Br)cc(OC)c2)c1N.
What is the InChIKey of 5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine?
The InChIKey is XIMQYPUGYVXFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-4-11-12(15)13(18(2)17-11)16-9-5-8(14)6-10(7-9)19-3/h5-7,16H,4,15H2,1-3H3.
What are the key properties of 5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine?
5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine has a molecular weight of 325.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-bromo-5-methoxyphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine is sourced from PubChem (CID 82857561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).