ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate

C22H24N4O3 — CID 46363360

IUPACethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCCCc3ccccc3)cc2)c1N
InChIInChI=1S/C22H24N4O3/c1-2-29-22(28)19-15-25-26(20(19)23)18-12-10-17(11-13-18)21(27)24-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,15H,2,6,9,14,23H2,1H3,(H,24,27)
InChIKeyTWGVBILTGJJOSE-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.99
Rot. Bonds8

About ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate (PubChem CID 46363360) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
PubChem CID46363360
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCCCc3ccccc3)cc2)c1N
InChIInChI=1S/C22H24N4O3/c1-2-29-22(28)19-15-25-26(20(19)23)18-12-10-17(11-13-18)21(27)24-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,15H,2,6,9,14,23H2,1H3,(H,24,27)
InChIKeyTWGVBILTGJJOSE-UHFFFAOYSA-N
XLogP2.99
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-1-[4-(propylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363367
ethyl 5-amino-1-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363368
ethyl 5-amino-1-[4-(1-phenylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363371
ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363369
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363542
ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363359
methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363473
methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363545
ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082381
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46429346

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate (CID 46363360) is ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCCCc3ccccc3)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is TWGVBILTGJJOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-2-29-22(28)19-15-25-26(20(19)23)18-12-10-17(11-13-18)21(27)24-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,15H,2,6,9,14,23H2,1H3,(H,24,27).
What are the key properties of ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).