ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate

C16H17F3N4O2 — CID 178088211

IUPACethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(N2CC(F)(F)[C@H]2C)c1N
InChIInChI=1S/C16H17F3N4O2/c1-3-25-15(24)13-12(20)14(22-8-16(18,19)9(22)2)23(21-13)11-6-4-10(17)5-7-11/h4-7,9H,3,8,20H2,1-2H3/t9-/m1/s1
InChIKeyUFJIBUZNAMJHCP-SECBINFHSA-N
MW354.33 g/mol
LogP2.61
Rot. Bonds4

About ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate

ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 178088211) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID178088211
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Nameethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(N2CC(F)(F)[C@H]2C)c1N
InChIInChI=1S/C16H17F3N4O2/c1-3-25-15(24)13-12(20)14(22-8-16(18,19)9(22)2)23(21-13)11-6-4-10(17)5-7-11/h4-7,9H,3,8,20H2,1-2H3/t9-/m1/s1
InChIKeyUFJIBUZNAMJHCP-SECBINFHSA-N
XLogP2.61
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087770
ethyl 3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 67029412
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
ethyl 5-(3,3-difluoro-2-methylcyclobutyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087940
ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 709551
ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71603592
ethyl 5-[(2R,3S)-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087788
4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 178087860
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
CID 102448685
ethyl 5-amino-3-cyclopentyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22309747
ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 16839584

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate (CID 178088211) is ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(N2CC(F)(F)[C@H]2C)c1N.
What is the InChIKey of ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is UFJIBUZNAMJHCP-SECBINFHSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-3-25-15(24)13-12(20)14(22-8-16(18,19)9(22)2)23(21-13)11-6-4-10(17)5-7-11/h4-7,9H,3,8,20H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 178088211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).