tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate

C23H23N3O5 — CID 156564844

IUPACtert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccccc2-c2ccnn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H23N3O5/c1-15(27)30-17-11-9-16(10-12-17)21(28)25-19-8-6-5-7-18(19)20-13-14-24-26(20)22(29)31-23(2,3)4/h5-14H,1-4H3,(H,25,28)
InChIKeyJEWVSNOTGWHIBQ-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate

tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate (PubChem CID 156564844) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate
PubChem CID156564844
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Nametert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccccc2-c2ccnn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H23N3O5/c1-15(27)30-17-11-9-16(10-12-17)21(28)25-19-8-6-5-7-18(19)20-13-14-24-26(20)22(29)31-23(2,3)4/h5-14H,1-4H3,(H,25,28)
InChIKeyJEWVSNOTGWHIBQ-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-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate
CID 153336868
[4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate
CID 4158404
[4-[[2-[(2R)-butan-2-yl]phenyl]carbamoyl]phenyl] acetate
CID 41121356
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
(4-benzamidophenyl) acetate
CID 34734144
tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate
CID 148645296
tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate
CID 58001092
tert-butyl N-[2-[2-[(4-ethoxybenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917328
[4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate
CID 1369781
[4-[(2-acetamidophenyl)carbamoyl]phenyl] propanoate
CID 2993612
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67342997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate (CID 156564844) is tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate is CC(=O)Oc1ccc(C(=O)Nc2ccccc2-c2ccnn2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate?
The InChIKey is JEWVSNOTGWHIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15(27)30-17-11-9-16(10-12-17)21(28)25-19-8-6-5-7-18(19)20-13-14-24-26(20)22(29)31-23(2,3)4/h5-14H,1-4H3,(H,25,28).
What are the key properties of tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate?
tert-butyl 5-[2-[(4-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-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 156564844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).