ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C23H24N4O6 — CID 43070191

IUPACethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NNC(=O)c3ccc(OC)c(OC)c3)cc2)c1C
InChIInChI=1S/C23H24N4O6/c1-5-33-23(30)18-13-24-27(14(18)2)17-9-6-15(7-10-17)21(28)25-26-22(29)16-8-11-19(31-3)20(12-16)32-4/h6-13H,5H2,1-4H3,(H,25,28)(H,26,29)
InChIKeySQXYTLXVAXYGKW-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.45
Rot. Bonds7

About ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 43070191) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID43070191
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Nameethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NNC(=O)c3ccc(OC)c(OC)c3)cc2)c1C
InChIInChI=1S/C23H24N4O6/c1-5-33-23(30)18-13-24-27(14(18)2)17-9-6-15(7-10-17)21(28)25-26-22(29)16-8-11-19(31-3)20(12-16)32-4/h6-13H,5H2,1-4H3,(H,25,28)(H,26,29)
InChIKeySQXYTLXVAXYGKW-UHFFFAOYSA-N
XLogP2.45
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55652008
N'-(4-butoxy-3-methoxybenzoyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carbohydrazide
CID 46587133
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 46403422
ethyl 5-amino-1-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 82365413
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241
ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 52636921
ethyl 5-methyl-1-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 43070258
ethyl 5-amino-1-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363406
1-(4-chlorophenyl)-N'-(4-ethoxy-3-methoxybenzoyl)-5-propan-2-ylpyrazole-4-carbohydrazide
CID 46671387
ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55683117

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 43070191) is ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NNC(=O)c3ccc(OC)c(OC)c3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is SQXYTLXVAXYGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6/c1-5-33-23(30)18-13-24-27(14(18)2)17-9-6-15(7-10-17)21(28)25-26-22(29)16-8-11-19(31-3)20(12-16)32-4/h6-13H,5H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 43070191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).