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

C21H20FN3O3S — CID 53000470

IUPACN-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2nn(C)c3c2CSc2ccc(F)cc2-3)c(OC)c1
InChIInChI=1S/C21H20FN3O3S/c1-25-20-15-8-13(22)5-7-18(15)29-11-16(20)19(24-25)21(26)23-10-12-4-6-14(27-2)9-17(12)28-3/h4-9H,10-11H2,1-3H3,(H,23,26)
InChIKeyZSNODQJNRGPNDU-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.78
Rot. Bonds5

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

N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 53000470) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID53000470
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2nn(C)c3c2CSc2ccc(F)cc2-3)c(OC)c1
InChIInChI=1S/C21H20FN3O3S/c1-25-20-15-8-13(22)5-7-18(15)29-11-16(20)19(24-25)21(26)23-10-12-4-6-14(27-2)9-17(12)28-3/h4-9H,10-11H2,1-3H3,(H,23,26)
InChIKeyZSNODQJNRGPNDU-UHFFFAOYSA-N
XLogP3.78
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 53000470) is N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is COc1ccc(CNC(=O)c2nn(C)c3c2CSc2ccc(F)cc2-3)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is ZSNODQJNRGPNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-25-20-15-8-13(22)5-7-18(15)29-11-16(20)19(24-25)21(26)23-10-12-4-6-14(27-2)9-17(12)28-3/h4-9H,10-11H2,1-3H3,(H,23,26).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 53000470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).