8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C18H16FN3O2S — CID 53034480

IUPAC8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2nn(C)c3c2CSc2ccc(F)cc2-3)o1
InChIInChI=1S/C18H16FN3O2S/c1-10-3-5-12(24-10)8-20-18(23)16-14-9-25-15-6-4-11(19)7-13(15)17(14)22(2)21-16/h3-7H,8-9H2,1-2H3,(H,20,23)
InChIKeyAJUQKXGKSYKDPE-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.66
Rot. Bonds3

About 8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 53034480) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID53034480
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2nn(C)c3c2CSc2ccc(F)cc2-3)o1
InChIInChI=1S/C18H16FN3O2S/c1-10-3-5-12(24-10)8-20-18(23)16-14-9-25-15-6-4-11(19)7-13(15)17(14)22(2)21-16/h3-7H,8-9H2,1-2H3,(H,20,23)
InChIKeyAJUQKXGKSYKDPE-UHFFFAOYSA-N
XLogP3.66
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 53034480) is 8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cc1ccc(CNC(=O)c2nn(C)c3c2CSc2ccc(F)cc2-3)o1.
What is the InChIKey of 8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is AJUQKXGKSYKDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-10-3-5-12(24-10)8-20-18(23)16-14-9-25-15-6-4-11(19)7-13(15)17(14)22(2)21-16/h3-7H,8-9H2,1-2H3,(H,20,23).
What are the key properties of 8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 53034480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).