ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C23H25N5O5 — CID 55652008

IUPACethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NNC(=O)CNc3ccc(OC)cc3)cc2)c1C
InChIInChI=1S/C23H25N5O5/c1-4-33-23(31)20-13-25-28(15(20)2)18-9-5-16(6-10-18)22(30)27-26-21(29)14-24-17-7-11-19(32-3)12-8-17/h5-13,24H,4,14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyVJRCMNHSUGHIBW-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.24
Rot. Bonds8

About ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 55652008) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID55652008
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Nameethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NNC(=O)CNc3ccc(OC)cc3)cc2)c1C
InChIInChI=1S/C23H25N5O5/c1-4-33-23(31)20-13-25-28(15(20)2)18-9-5-16(6-10-18)22(30)27-26-21(29)14-24-17-7-11-19(32-3)12-8-17/h5-13,24H,4,14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyVJRCMNHSUGHIBW-UHFFFAOYSA-N
XLogP2.24
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 55652008) is ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NNC(=O)CNc3ccc(OC)cc3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is VJRCMNHSUGHIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-4-33-23(31)20-13-25-28(15(20)2)18-9-5-16(6-10-18)22(30)27-26-21(29)14-24-17-7-11-19(32-3)12-8-17/h5-13,24H,4,14H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 55652008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).