[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine

C14H18BrN3 — CID 82797008

IUPAC[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
SMILESCCc1c(C)nn(-c2ccc(CN)cc2Br)c1C
InChIInChI=1S/C14H18BrN3/c1-4-12-9(2)17-18(10(12)3)14-6-5-11(8-16)7-13(14)15/h5-7H,4,8,16H2,1-3H3
InChIKeyMRQQKHQOLGWCQX-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.27
Rot. Bonds3

About [3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine

[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine (PubChem CID 82797008) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is [3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
PubChem CID82797008
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
SMILESCCc1c(C)nn(-c2ccc(CN)cc2Br)c1C
InChIInChI=1S/C14H18BrN3/c1-4-12-9(2)17-18(10(12)3)14-6-5-11(8-16)7-13(14)15/h5-7H,4,8,16H2,1-3H3
InChIKeyMRQQKHQOLGWCQX-UHFFFAOYSA-N
XLogP3.27
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine?
The IUPAC name of [3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine (CID 82797008) is [3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine?
The canonical SMILES for [3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine is CCc1c(C)nn(-c2ccc(CN)cc2Br)c1C.
What is the InChIKey of [3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine?
The InChIKey is MRQQKHQOLGWCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-4-12-9(2)17-18(10(12)3)14-6-5-11(8-16)7-13(14)15/h5-7H,4,8,16H2,1-3H3.
What are the key properties of [3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine?
[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine has a molecular weight of 308.22 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine is sourced from PubChem (CID 82797008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).