N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine

C15H14ClN3O — CID 167977867

IUPACN-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine
SMILESClc1ccc(C#CCNc2ccn(C3COC3)n2)cc1
InChIInChI=1S/C15H14ClN3O/c16-13-5-3-12(4-6-13)2-1-8-17-15-7-9-19(18-15)14-10-20-11-14/h3-7,9,14H,8,10-11H2,(H,17,18)
InChIKeyDOHGTEXVZXLHKA-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.57
Rot. Bonds3

About N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine

N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine (PubChem CID 167977867) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine
PubChem CID167977867
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC NameN-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine
SMILESClc1ccc(C#CCNc2ccn(C3COC3)n2)cc1
InChIInChI=1S/C15H14ClN3O/c16-13-5-3-12(4-6-13)2-1-8-17-15-7-9-19(18-15)14-10-20-11-14/h3-7,9,14H,8,10-11H2,(H,17,18)
InChIKeyDOHGTEXVZXLHKA-UHFFFAOYSA-N
XLogP2.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine?
The IUPAC name of N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine (CID 167977867) is N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine.
What is the SMILES notation for N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine?
The canonical SMILES for N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine is Clc1ccc(C#CCNc2ccn(C3COC3)n2)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine?
The InChIKey is DOHGTEXVZXLHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c16-13-5-3-12(4-6-13)2-1-8-17-15-7-9-19(18-15)14-10-20-11-14/h3-7,9,14H,8,10-11H2,(H,17,18).
What are the key properties of N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine?
N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine has a molecular weight of 287.75 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine is sourced from PubChem (CID 167977867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).