1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine

C14H16BrN3O — CID 113483573

IUPAC1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine
SMILESNc1cn(Cc2ccc(Br)cc2)nc1C1CCOC1
InChIInChI=1S/C14H16BrN3O/c15-12-3-1-10(2-4-12)7-18-8-13(16)14(17-18)11-5-6-19-9-11/h1-4,8,11H,5-7,9,16H2
InChIKeyJCIVCOBPPCKVJL-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.78
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine

1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine (PubChem CID 113483573) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine
PubChem CID113483573
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine
SMILESNc1cn(Cc2ccc(Br)cc2)nc1C1CCOC1
InChIInChI=1S/C14H16BrN3O/c15-12-3-1-10(2-4-12)7-18-8-13(16)14(17-18)11-5-6-19-9-11/h1-4,8,11H,5-7,9,16H2
InChIKeyJCIVCOBPPCKVJL-UHFFFAOYSA-N
XLogP2.78
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.78
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-(oxolan-3-yl)pyrazol-4-amine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine (CID 113483573) is 1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine is Nc1cn(Cc2ccc(Br)cc2)nc1C1CCOC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine?
The InChIKey is JCIVCOBPPCKVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-12-3-1-10(2-4-12)7-18-8-13(16)14(17-18)11-5-6-19-9-11/h1-4,8,11H,5-7,9,16H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine?
1-[(4-bromophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine has a molecular weight of 322.21 g/mol, XLogP of 2.78, 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-(oxolan-3-yl)pyrazol-4-amine is sourced from PubChem (CID 113483573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).