[1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate

C14H17N3O2 — CID 174405929

IUPAC[1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate
SMILESCc1n[nH]c(C)c1CC(OC=O)c1cccc(N)c1
InChIInChI=1S/C14H17N3O2/c1-9-13(10(2)17-16-9)7-14(19-8-18)11-4-3-5-12(15)6-11/h3-6,8,14H,7,15H2,1-2H3,(H,16,17)
InChIKeyJPBZTINUGRMSLN-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.07
Rot. Bonds5

About [1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate

[1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate (PubChem CID 174405929) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is [1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate.

Molecular Properties

Compound Name[1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate
PubChem CID174405929
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name[1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate
SMILESCc1n[nH]c(C)c1CC(OC=O)c1cccc(N)c1
InChIInChI=1S/C14H17N3O2/c1-9-13(10(2)17-16-9)7-14(19-8-18)11-4-3-5-12(15)6-11/h3-6,8,14H,7,15H2,1-2H3,(H,16,17)
InChIKeyJPBZTINUGRMSLN-UHFFFAOYSA-N
XLogP2.07
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate?
The IUPAC name of [1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate (CID 174405929) is [1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate.
What is the SMILES notation for [1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate?
The canonical SMILES for [1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate is Cc1n[nH]c(C)c1CC(OC=O)c1cccc(N)c1.
What is the InChIKey of [1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate?
The InChIKey is JPBZTINUGRMSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-13(10(2)17-16-9)7-14(19-8-18)11-4-3-5-12(15)6-11/h3-6,8,14H,7,15H2,1-2H3,(H,16,17).
What are the key properties of [1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate?
[1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate has a molecular weight of 259.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate is sourced from PubChem (CID 174405929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).