ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate

C14H16FN3O2 — CID 142879522

IUPACethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(Cc2c(C)cccc2F)n1
InChIInChI=1S/C14H16FN3O2/c1-3-20-14(19)12-7-13(16)18(17-12)8-10-9(2)5-4-6-11(10)15/h4-7H,3,8,16H2,1-2H3
InChIKeyUPSBVLRQMNTYQF-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.14
Rot. Bonds4

About ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate

ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate (PubChem CID 142879522) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate
PubChem CID142879522
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Nameethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(Cc2c(C)cccc2F)n1
InChIInChI=1S/C14H16FN3O2/c1-3-20-14(19)12-7-13(16)18(17-12)8-10-9(2)5-4-6-11(10)15/h4-7H,3,8,16H2,1-2H3
InChIKeyUPSBVLRQMNTYQF-UHFFFAOYSA-N
XLogP2.14
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
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CID 110458349
ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 82589221
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide
CID 90142504
ethyl 5-amino-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 75357933
ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785113
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate
CID 68753550
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate (CID 142879522) is ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(N)n(Cc2c(C)cccc2F)n1.
What is the InChIKey of ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is UPSBVLRQMNTYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-3-20-14(19)12-7-13(16)18(17-12)8-10-9(2)5-4-6-11(10)15/h4-7H,3,8,16H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate?
ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 142879522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).