ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate

C13H12ClF2N3O3 — CID 625309

IUPACethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(OC(F)(F)Cl)cc2)c1N
InChIInChI=1S/C13H12ClF2N3O3/c1-2-21-12(20)10-7-18-19(11(10)17)8-3-5-9(6-4-8)22-13(14,15)16/h3-7H,2,17H2,1H3
InChIKeyMYARUKRSKKDEHE-UHFFFAOYSA-N
MW331.71 g/mol
LogP2.80
Rot. Bonds5

About ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate (PubChem CID 625309) has the molecular formula C13H12ClF2N3O3 and a molecular weight of 331.71 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate
PubChem CID625309
Molecular FormulaC13H12ClF2N3O3
Molecular Weight331.71 g/mol
Exact Mass331.05
IUPAC Nameethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(OC(F)(F)Cl)cc2)c1N
InChIInChI=1S/C13H12ClF2N3O3/c1-2-21-12(20)10-7-18-19(11(10)17)8-3-5-9(6-4-8)22-13(14,15)16/h3-7H,2,17H2,1H3
InChIKeyMYARUKRSKKDEHE-UHFFFAOYSA-N
XLogP2.80
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate (CID 625309) is ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(OC(F)(F)Cl)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate?
The InChIKey is MYARUKRSKKDEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O3/c1-2-21-12(20)10-7-18-19(11(10)17)8-3-5-9(6-4-8)22-13(14,15)16/h3-7H,2,17H2,1H3.
What are the key properties of ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate has a molecular weight of 331.71 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 625309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).