[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate

C27H26N4O4 — CID 19927867

IUPAC[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C27H26N4O4/c1-19-15-22(29-24-13-14-31(30-24)23-11-7-4-8-12-23)16-20(2)26(19)35-25(32)17-28-27(33)34-18-21-9-5-3-6-10-21/h3-16H,17-18H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyZKNUSKAMUOKQQC-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.06
Rot. Bonds8

About [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate

[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 19927867) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate
PubChem CID19927867
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C27H26N4O4/c1-19-15-22(29-24-13-14-31(30-24)23-11-7-4-8-12-23)16-20(2)26(19)35-25(32)17-28-27(33)34-18-21-9-5-3-6-10-21/h3-16H,17-18H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyZKNUSKAMUOKQQC-UHFFFAOYSA-N
XLogP5.06
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate (CID 19927867) is [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate is Cc1cc(Nc2ccn(-c3ccccc3)n2)cc(C)c1OC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is ZKNUSKAMUOKQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-19-15-22(29-24-13-14-31(30-24)23-11-7-4-8-12-23)16-20(2)26(19)35-25(32)17-28-27(33)34-18-21-9-5-3-6-10-21/h3-16H,17-18H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate?
[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 470.53 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl] 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 19927867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).