3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine

C14H18BrN3 — CID 63276856

IUPAC3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine
SMILESCc1c(CCCN)cnn1Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-11-13(3-2-8-16)9-17-18(11)10-12-4-6-14(15)7-5-12/h4-7,9H,2-3,8,10,16H2,1H3
InChIKeyIUAIBTWONIYTNL-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.89
Rot. Bonds5

About 3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine

3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine (PubChem CID 63276856) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine
PubChem CID63276856
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine
SMILESCc1c(CCCN)cnn1Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-11-13(3-2-8-16)9-17-18(11)10-12-4-6-14(15)7-5-12/h4-7,9H,2-3,8,10,16H2,1H3
InChIKeyIUAIBTWONIYTNL-UHFFFAOYSA-N
XLogP2.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine (CID 63276856) is 3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine is Cc1c(CCCN)cnn1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine?
The InChIKey is IUAIBTWONIYTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-11-13(3-2-8-16)9-17-18(11)10-12-4-6-14(15)7-5-12/h4-7,9H,2-3,8,10,16H2,1H3.
What are the key properties of 3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine?
3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine has a molecular weight of 308.22 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine is sourced from PubChem (CID 63276856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).