4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine

C12H12ClN3O2 — CID 117418426

IUPAC4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1ccc(OC2COC2)c(Cl)c1
InChIInChI=1S/C12H12ClN3O2/c13-10-3-7(9-4-15-16-12(9)14)1-2-11(10)18-8-5-17-6-8/h1-4,8H,5-6H2,(H3,14,15,16)
InChIKeyWWLCHDJEFIVCKR-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.09
Rot. Bonds3

About 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine

4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine (PubChem CID 117418426) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine
PubChem CID117418426
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1ccc(OC2COC2)c(Cl)c1
InChIInChI=1S/C12H12ClN3O2/c13-10-3-7(9-4-15-16-12(9)14)1-2-11(10)18-8-5-17-6-8/h1-4,8H,5-6H2,(H3,14,15,16)
InChIKeyWWLCHDJEFIVCKR-UHFFFAOYSA-N
XLogP2.09
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine (CID 117418426) is 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1ccc(OC2COC2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine?
The InChIKey is WWLCHDJEFIVCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c13-10-3-7(9-4-15-16-12(9)14)1-2-11(10)18-8-5-17-6-8/h1-4,8H,5-6H2,(H3,14,15,16).
What are the key properties of 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine?
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine has a molecular weight of 265.70 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 117418426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).