[1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate

C13H14FN3O2 — CID 174385472

IUPAC[1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate
SMILESNc1cc(CC(Cc2ccccc2F)OC=O)[nH]n1
InChIInChI=1S/C13H14FN3O2/c14-12-4-2-1-3-9(12)5-11(19-8-18)6-10-7-13(15)17-16-10/h1-4,7-8,11H,5-6H2,(H3,15,16,17)
InChIKeyNTMXJJUQLFEEOW-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.46
Rot. Bonds6

About [1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate

[1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate (PubChem CID 174385472) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is [1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate.

Molecular Properties

Compound Name[1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate
PubChem CID174385472
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name[1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate
SMILESNc1cc(CC(Cc2ccccc2F)OC=O)[nH]n1
InChIInChI=1S/C13H14FN3O2/c14-12-4-2-1-3-9(12)5-11(19-8-18)6-10-7-13(15)17-16-10/h1-4,7-8,11H,5-6H2,(H3,15,16,17)
InChIKeyNTMXJJUQLFEEOW-UHFFFAOYSA-N
XLogP1.46
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate?
The IUPAC name of [1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate (CID 174385472) is [1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate.
What is the SMILES notation for [1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate?
The canonical SMILES for [1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate is Nc1cc(CC(Cc2ccccc2F)OC=O)[nH]n1.
What is the InChIKey of [1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate?
The InChIKey is NTMXJJUQLFEEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c14-12-4-2-1-3-9(12)5-11(19-8-18)6-10-7-13(15)17-16-10/h1-4,7-8,11H,5-6H2,(H3,15,16,17).
What are the key properties of [1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate?
[1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate has a molecular weight of 263.27 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-1H-pyrazol-5-yl)-3-(2-fluorophenyl)propan-2-yl] formate is sourced from PubChem (CID 174385472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).