ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate

C25H29N5O4 — CID 18982093

IUPACethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N\O)cc1)c1nn(C)cc1C(=O)OCC
InChIInChI=1S/C25H29N5O4/c1-4-8-22(31)30(24-21(16-29(3)27-24)25(32)34-5-2)15-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23(26)28-33/h6-7,9-14,16,33H,4-5,8,15H2,1-3H3,(H2,26,28)
InChIKeyINHRVLYVCSXIGB-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.69
Rot. Bonds9

About ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 18982093) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID18982093
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Nameethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N\O)cc1)c1nn(C)cc1C(=O)OCC
InChIInChI=1S/C25H29N5O4/c1-4-8-22(31)30(24-21(16-29(3)27-24)25(32)34-5-2)15-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23(26)28-33/h6-7,9-14,16,33H,4-5,8,15H2,1-3H3,(H2,26,28)
InChIKeyINHRVLYVCSXIGB-UHFFFAOYSA-N
XLogP3.69
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
CID 15338344
methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate
CID 18982066
3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid
CID 135817502
ethyl 2-(N'-hydroxycarbamimidoyl)benzoate
CID 86745772
methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate
CID 54200264
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate
CID 21464175
tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate
CID 57158497
2-[4-[(2-ethoxybenzimidazol-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 141354454
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate (CID 18982093) is ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate is CCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N\O)cc1)c1nn(C)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is INHRVLYVCSXIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-4-8-22(31)30(24-21(16-29(3)27-24)25(32)34-5-2)15-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23(26)28-33/h6-7,9-14,16,33H,4-5,8,15H2,1-3H3,(H2,26,28).
What are the key properties of ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 18982093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).