5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

C14H19BrN4O — CID 82857326

IUPAC5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCOc1cc(Br)cc(Nc2c(N)c(C)nn2C(C)C)c1
InChIInChI=1S/C14H19BrN4O/c1-8(2)19-14(13(16)9(3)18-19)17-11-5-10(15)6-12(7-11)20-4/h5-8,17H,16H2,1-4H3
InChIKeyNQSSUBGPRDGFOZ-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.87
Rot. Bonds4

About 5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (PubChem CID 82857326) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
PubChem CID82857326
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCOc1cc(Br)cc(Nc2c(N)c(C)nn2C(C)C)c1
InChIInChI=1S/C14H19BrN4O/c1-8(2)19-14(13(16)9(3)18-19)17-11-5-10(15)6-12(7-11)20-4/h5-8,17H,16H2,1-4H3
InChIKeyNQSSUBGPRDGFOZ-UHFFFAOYSA-N
XLogP3.87
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.87
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-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (CID 82857326) is 5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine is COc1cc(Br)cc(Nc2c(N)c(C)nn2C(C)C)c1.
What is the InChIKey of 5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is NQSSUBGPRDGFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-8(2)19-14(13(16)9(3)18-19)17-11-5-10(15)6-12(7-11)20-4/h5-8,17H,16H2,1-4H3.
What are the key properties of 5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
5-N-(3-bromo-5-methoxyphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 339.24 g/mol, XLogP of 3.87, 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-methyl-1-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 82857326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).