4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine

C13H14BrN3O — CID 117493096

IUPAC4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1ccc(C2CCOC2)c(Br)c1
InChIInChI=1S/C13H14BrN3O/c14-12-5-8(11-6-16-17-13(11)15)1-2-10(12)9-3-4-18-7-9/h1-2,5-6,9H,3-4,7H2,(H3,15,16,17)
InChIKeyYEZAVJHGHLZOJG-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.93
Rot. Bonds2

About 4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine

4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine (PubChem CID 117493096) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine
PubChem CID117493096
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1ccc(C2CCOC2)c(Br)c1
InChIInChI=1S/C13H14BrN3O/c14-12-5-8(11-6-16-17-13(11)15)1-2-10(12)9-3-4-18-7-9/h1-2,5-6,9H,3-4,7H2,(H3,15,16,17)
InChIKeyYEZAVJHGHLZOJG-UHFFFAOYSA-N
XLogP2.93
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine (CID 117493096) is 4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1ccc(C2CCOC2)c(Br)c1.
What is the InChIKey of 4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine?
The InChIKey is YEZAVJHGHLZOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-12-5-8(11-6-16-17-13(11)15)1-2-10(12)9-3-4-18-7-9/h1-2,5-6,9H,3-4,7H2,(H3,15,16,17).
What are the key properties of 4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine?
4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine has a molecular weight of 308.18 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 117493096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).