ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate

C22H20FN3O3 — CID 5129065

IUPACethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c1-3-28-22(27)19-18(14-9-11-15(23)12-10-14)17-13(2)25-26(21(17)29-20(19)24)16-7-5-4-6-8-16/h4-12,18H,3,24H2,1-2H3
InChIKeyGJWSJLVTFBMYLT-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.58
Rot. Bonds4

About ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate

ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate (PubChem CID 5129065) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate
PubChem CID5129065
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Nameethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c1-3-28-22(27)19-18(14-9-11-15(23)12-10-14)17-13(2)25-26(21(17)29-20(19)24)16-7-5-4-6-8-16/h4-12,18H,3,24H2,1-2H3
InChIKeyGJWSJLVTFBMYLT-UHFFFAOYSA-N
XLogP3.58
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate (CID 5129065) is ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate is CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate?
The InChIKey is GJWSJLVTFBMYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-3-28-22(27)19-18(14-9-11-15(23)12-10-14)17-13(2)25-26(21(17)29-20(19)24)16-7-5-4-6-8-16/h4-12,18H,3,24H2,1-2H3.
What are the key properties of ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate?
ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 5129065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).