tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate

C23H23N3O5 — CID 153336868

IUPACtert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(-c3ccnn3C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C23H23N3O5/c1-15(27)30-19-10-6-8-17(14-19)21(28)25-18-9-5-7-16(13-18)20-11-12-24-26(20)22(29)31-23(2,3)4/h5-14H,1-4H3,(H,25,28)
InChIKeyNTJWVTQYIKAYNW-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate

tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate (PubChem CID 153336868) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate
PubChem CID153336868
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Nametert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(-c3ccnn3C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C23H23N3O5/c1-15(27)30-19-10-6-8-17(14-19)21(28)25-18-9-5-7-16(13-18)20-11-12-24-26(20)22(29)31-23(2,3)4/h5-14H,1-4H3,(H,25,28)
InChIKeyNTJWVTQYIKAYNW-UHFFFAOYSA-N
XLogP4.51
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine
CID 153336861
tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate
CID 139434985
[3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl]phenyl] acetate
CID 3992027
[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927899
[3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927861
[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927894
[3-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenyl] acetate
CID 5058448
[3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927816
[3-[[3-[[2-(4-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927917
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate (CID 153336868) is tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate is CC(=O)Oc1cccc(C(=O)Nc2cccc(-c3ccnn3C(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate?
The InChIKey is NTJWVTQYIKAYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15(27)30-19-10-6-8-17(14-19)21(28)25-18-9-5-7-16(13-18)20-11-12-24-26(20)22(29)31-23(2,3)4/h5-14H,1-4H3,(H,25,28).
What are the key properties of tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate?
tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 153336868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).