[4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate

C23H23N3O2 — CID 19927898

IUPAC[4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate
SMILESC=CCc1cc(Nc2ccn(-c3ccccc3)n2)cc(CC=C)c1OC(C)=O
InChIInChI=1S/C23H23N3O2/c1-4-9-18-15-20(16-19(10-5-2)23(18)28-17(3)27)24-22-13-14-26(25-22)21-11-7-6-8-12-21/h4-8,11-16H,1-2,9-10H2,3H3,(H,24,25)
InChIKeyRAXNMVXPDNYOAJ-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.00
Rot. Bonds8

About [4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate

[4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate (PubChem CID 19927898) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is [4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate.

Molecular Properties

Compound Name[4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate
PubChem CID19927898
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name[4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate
SMILESC=CCc1cc(Nc2ccn(-c3ccccc3)n2)cc(CC=C)c1OC(C)=O
InChIInChI=1S/C23H23N3O2/c1-4-9-18-15-20(16-19(10-5-2)23(18)28-17(3)27)24-22-13-14-26(25-22)21-11-7-6-8-12-21/h4-8,11-16H,1-2,9-10H2,3H3,(H,24,25)
InChIKeyRAXNMVXPDNYOAJ-UHFFFAOYSA-N
XLogP5.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate?
The IUPAC name of [4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate (CID 19927898) is [4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate.
What is the SMILES notation for [4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate?
The canonical SMILES for [4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate is C=CCc1cc(Nc2ccn(-c3ccccc3)n2)cc(CC=C)c1OC(C)=O.
What is the InChIKey of [4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate?
The InChIKey is RAXNMVXPDNYOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-4-9-18-15-20(16-19(10-5-2)23(18)28-17(3)27)24-22-13-14-26(25-22)21-11-7-6-8-12-21/h4-8,11-16H,1-2,9-10H2,3H3,(H,24,25).
What are the key properties of [4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate?
[4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate has a molecular weight of 373.46 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenyl] acetate is sourced from PubChem (CID 19927898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).