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

C16H16BrN3O — CID 83203193

IUPAC1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine
SMILESCc1cc(-c2nn(Cc3cccc(Br)c3)cc2N)c(C)o1
InChIInChI=1S/C16H16BrN3O/c1-10-6-14(11(2)21-10)16-15(18)9-20(19-16)8-12-4-3-5-13(17)7-12/h3-7,9H,8,18H2,1-2H3
InChIKeyPNNUAABTCIOIJW-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.15
Rot. Bonds3

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

1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine (PubChem CID 83203193) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine
PubChem CID83203193
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine
SMILESCc1cc(-c2nn(Cc3cccc(Br)c3)cc2N)c(C)o1
InChIInChI=1S/C16H16BrN3O/c1-10-6-14(11(2)21-10)16-15(18)9-20(19-16)8-12-4-3-5-13(17)7-12/h3-7,9H,8,18H2,1-2H3
InChIKeyPNNUAABTCIOIJW-UHFFFAOYSA-N
XLogP4.15
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine (CID 83203193) is 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine is Cc1cc(-c2nn(Cc3cccc(Br)c3)cc2N)c(C)o1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine?
The InChIKey is PNNUAABTCIOIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-10-6-14(11(2)21-10)16-15(18)9-20(19-16)8-12-4-3-5-13(17)7-12/h3-7,9H,8,18H2,1-2H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine?
1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine has a molecular weight of 346.23 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine is sourced from PubChem (CID 83203193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).