ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate

C14H15F2N3O2 — CID 107345044

IUPACethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(F)(F)c2ccccc2)cc1N
InChIInChI=1S/C14H15F2N3O2/c1-2-21-13(20)12-11(17)8-19(18-12)9-14(15,16)10-6-4-3-5-7-10/h3-8H,2,9,17H2,1H3
InChIKeyMJBYSTCLLMPDLT-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.43
Rot. Bonds5

About ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate

ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate (PubChem CID 107345044) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate
PubChem CID107345044
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Nameethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(F)(F)c2ccccc2)cc1N
InChIInChI=1S/C14H15F2N3O2/c1-2-21-13(20)12-11(17)8-19(18-12)9-14(15,16)10-6-4-3-5-7-10/h3-8H,2,9,17H2,1H3
InChIKeyMJBYSTCLLMPDLT-UHFFFAOYSA-N
XLogP2.43
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-amino-1-(2-phenylethyl)pyrazole-3-carboxylate
CID 107345048
ethyl 4-amino-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 107344782
ethyl 4-amino-1-pentylpyrazole-3-carboxylate
CID 107344874
ethyl 4-amino-1-(3-amino-2-methyl-3-oxopropyl)pyrazole-3-carboxylate
CID 107345022
ethyl 4-amino-1-(3-hydroxypropyl)pyrazole-3-carboxylate
CID 107344882
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate;hydrochloride
CID 146155798
ethyl 4-amino-1-[2-(diethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344903
ethyl 4-amino-1-(2-methylbutyl)pyrazole-3-carboxylate
CID 107344838
ethyl 4-amino-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrazole-3-carboxylate
CID 107344933
ethyl 4-amino-1-[3-(ethylamino)-3-oxopropyl]pyrazole-3-carboxylate
CID 107344921
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344895

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate (CID 107345044) is ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(F)(F)c2ccccc2)cc1N.
What is the InChIKey of ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is MJBYSTCLLMPDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-2-21-13(20)12-11(17)8-19(18-12)9-14(15,16)10-6-4-3-5-7-10/h3-8H,2,9,17H2,1H3.
What are the key properties of ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate?
ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-(2,2-difluoro-2-phenylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 107345044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).