ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate

C14H13FN2O3 — CID 58485450

IUPACethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1COc1ccc(F)cc1-2
InChIInChI=1S/C14H13FN2O3/c1-3-19-14(18)12-10-7-20-11-5-4-8(15)6-9(11)13(10)17(2)16-12/h4-6H,3,7H2,1-2H3
InChIKeyRQGNXWCZQUNMKS-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.30
Rot. Bonds2

About ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate

ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 58485450) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID58485450
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Nameethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1COc1ccc(F)cc1-2
InChIInChI=1S/C14H13FN2O3/c1-3-19-14(18)12-10-7-20-11-5-4-8(15)6-9(11)13(10)17(2)16-12/h4-6H,3,7H2,1-2H3
InChIKeyRQGNXWCZQUNMKS-UHFFFAOYSA-N
XLogP2.30
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate (CID 58485450) is ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(C)c2c1COc1ccc(F)cc1-2.
What is the InChIKey of ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is RQGNXWCZQUNMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-3-19-14(18)12-10-7-20-11-5-4-8(15)6-9(11)13(10)17(2)16-12/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 276.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 58485450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).