[2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate

C17H23N3O2 — CID 67780283

IUPAC[2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate
SMILESCCCc1cc(Nc2ccn[nH]2)cc(CCC)c1OC(C)=O
InChIInChI=1S/C17H23N3O2/c1-4-6-13-10-15(19-16-8-9-18-20-16)11-14(7-5-2)17(13)22-12(3)21/h8-11H,4-7H2,1-3H3,(H2,18,19,20)
InChIKeyKWQORVVBWBFAHS-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.98
Rot. Bonds7

About [2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate

[2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate (PubChem CID 67780283) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate.

Molecular Properties

Compound Name[2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate
PubChem CID67780283
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate
SMILESCCCc1cc(Nc2ccn[nH]2)cc(CCC)c1OC(C)=O
InChIInChI=1S/C17H23N3O2/c1-4-6-13-10-15(19-16-8-9-18-20-16)11-14(7-5-2)17(13)22-12(3)21/h8-11H,4-7H2,1-3H3,(H2,18,19,20)
InChIKeyKWQORVVBWBFAHS-UHFFFAOYSA-N
XLogP3.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
The IUPAC name of [2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate (CID 67780283) is [2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate.
What is the SMILES notation for [2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
The canonical SMILES for [2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate is CCCc1cc(Nc2ccn[nH]2)cc(CCC)c1OC(C)=O.
What is the InChIKey of [2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
The InChIKey is KWQORVVBWBFAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-6-13-10-15(19-16-8-9-18-20-16)11-14(7-5-2)17(13)22-12(3)21/h8-11H,4-7H2,1-3H3,(H2,18,19,20).
What are the key properties of [2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate?
[2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate has a molecular weight of 301.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dipropyl-4-(1H-pyrazol-5-ylamino)phenyl] acetate is sourced from PubChem (CID 67780283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).