1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine

C15H14BrN3S — CID 83223015

IUPAC1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine
SMILESCc1ccc(-c2nn(Cc3ccc(Br)cc3)cc2N)s1
InChIInChI=1S/C15H14BrN3S/c1-10-2-7-14(20-10)15-13(17)9-19(18-15)8-11-3-5-12(16)6-4-11/h2-7,9H,8,17H2,1H3
InChIKeyBFALJLZIGXUPPE-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.31
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine

1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine (PubChem CID 83223015) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine
PubChem CID83223015
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC Name1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine
SMILESCc1ccc(-c2nn(Cc3ccc(Br)cc3)cc2N)s1
InChIInChI=1S/C15H14BrN3S/c1-10-2-7-14(20-10)15-13(17)9-19(18-15)8-11-3-5-12(16)6-4-11/h2-7,9H,8,17H2,1H3
InChIKeyBFALJLZIGXUPPE-UHFFFAOYSA-N
XLogP4.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine (CID 83223015) is 1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine is Cc1ccc(-c2nn(Cc3ccc(Br)cc3)cc2N)s1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine?
The InChIKey is BFALJLZIGXUPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S/c1-10-2-7-14(20-10)15-13(17)9-19(18-15)8-11-3-5-12(16)6-4-11/h2-7,9H,8,17H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine?
1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine has a molecular weight of 348.27 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(5-methylthiophen-2-yl)pyrazol-4-amine is sourced from PubChem (CID 83223015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).