N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C19H16FN3O3S — CID 22519916

IUPACN-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc(F)cc2)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C19H16FN3O3S/c1-23-18-14-4-2-3-5-16(14)27(25,26)11-15(18)17(22-23)19(24)21-10-12-6-8-13(20)9-7-12/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyGOEKBMRMKNSNQG-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.44
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22519916) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22519916
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC NameN-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc(F)cc2)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C19H16FN3O3S/c1-23-18-14-4-2-3-5-16(14)27(25,26)11-15(18)17(22-23)19(24)21-10-12-6-8-13(20)9-7-12/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyGOEKBMRMKNSNQG-UHFFFAOYSA-N
XLogP2.44
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22519916) is N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1-c1ccccc1S(=O)(=O)C2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is GOEKBMRMKNSNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-23-18-14-4-2-3-5-16(14)27(25,26)11-15(18)17(22-23)19(24)21-10-12-6-8-13(20)9-7-12/h2-9H,10-11H2,1H3,(H,21,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 385.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22519916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).