ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate

C14H15BrN4O3 — CID 155754646

IUPACethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(/C(N)=N/O)cc2)nc1Br
InChIInChI=1S/C14H15BrN4O3/c1-2-22-14(20)11-8-19(17-12(11)15)7-9-3-5-10(6-4-9)13(16)18-21/h3-6,8,21H,2,7H2,1H3,(H2,16,18)
InChIKeyFKCMOXWRHJKZIT-UHFFFAOYSA-N
MW367.20 g/mol
LogP1.97
Rot. Bonds5

About ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate

ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 155754646) has the molecular formula C14H15BrN4O3 and a molecular weight of 367.20 g/mol. Its IUPAC name is ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
PubChem CID155754646
Molecular FormulaC14H15BrN4O3
Molecular Weight367.20 g/mol
Exact Mass366.03
IUPAC Nameethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(/C(N)=N/O)cc2)nc1Br
InChIInChI=1S/C14H15BrN4O3/c1-2-22-14(20)11-8-19(17-12(11)15)7-9-3-5-10(6-4-9)13(16)18-21/h3-6,8,21H,2,7H2,1H3,(H2,16,18)
InChIKeyFKCMOXWRHJKZIT-UHFFFAOYSA-N
XLogP1.97
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-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 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
CID 145301693
ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
CID 86637356
4-[(4-bromopyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 54909417
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 138506113
4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 54909727
N'-hydroxy-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 43372970
N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 76913324

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate (CID 155754646) is ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(/C(N)=N/O)cc2)nc1Br.
What is the InChIKey of ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is FKCMOXWRHJKZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3/c1-2-22-14(20)11-8-19(17-12(11)15)7-9-3-5-10(6-4-9)13(16)18-21/h3-6,8,21H,2,7H2,1H3,(H2,16,18).
What are the key properties of ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate?
ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 367.20 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 155754646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).