ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate

C13H11F2N5O2 — CID 170459300

IUPACethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)cc(F)c2)nc1N=[N+]=[N-]
InChIInChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3
InChIKeyBZRWHBSLSABJOL-UHFFFAOYSA-N
MW307.26 g/mol
LogP3.33
Rot. Bonds5

About ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate

ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 170459300) has the molecular formula C13H11F2N5O2 and a molecular weight of 307.26 g/mol. Its IUPAC name is ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID170459300
Molecular FormulaC13H11F2N5O2
Molecular Weight307.26 g/mol
Exact Mass307.09
IUPAC Nameethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)cc(F)c2)nc1N=[N+]=[N-]
InChIInChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3
InChIKeyBZRWHBSLSABJOL-UHFFFAOYSA-N
XLogP3.33
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-1-(4-methylbenzyl)-1H-pyrazole-4-carboxylate
CID 937102
ethyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate
CID 785810
Ethyl 5-(benzylcarbamoylamino)-1-methylpyrazole-4-carboxylate
CID 44574654
ethyl 5-amino-1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylate
CID 934047
ethyl 5-amino-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate
CID 13802152
methyl 3-amino-1-(2-fluorobenzoyl)-1H-pyrazole-4-carboxylate
CID 3237934
Ethyl 5-amino-1-((4-chlorophenyl)methyl)-1H-pyrazole-4-carboxylate
CID 778101
Ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 162642941
Ethyl 1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylate
CID 14994520
Ethyl 1-[fluoro(phenyl)methyl]pyrazole-4-carboxylate
CID 178250584
2-Benzyl-6-methylpyrazolo[3,4-d][1,3]oxazin-4(2H)-one
CID 371133
Methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
CID 4227573

Frequently Asked Questions

What is the IUPAC name of ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate (CID 170459300) is ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2cc(F)cc(F)c2)nc1N=[N+]=[N-].
What is the InChIKey of ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is BZRWHBSLSABJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate?
ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 307.26 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 170459300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).