N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C16H20N4OS — CID 22517050

IUPACN-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCN(C)CCNC(=O)c1nn(C)c2c1CSc1ccccc1-2
InChIInChI=1S/C16H20N4OS/c1-19(2)9-8-17-16(21)14-12-10-22-13-7-5-4-6-11(13)15(12)20(3)18-14/h4-7H,8-10H2,1-3H3,(H,17,21)
InChIKeyWATMGDVJBRLXTE-UHFFFAOYSA-N
MW316.43 g/mol
LogP1.98
Rot. Bonds4

About N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22517050) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22517050
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCN(C)CCNC(=O)c1nn(C)c2c1CSc1ccccc1-2
InChIInChI=1S/C16H20N4OS/c1-19(2)9-8-17-16(21)14-12-10-22-13-7-5-4-6-11(13)15(12)20(3)18-14/h4-7H,8-10H2,1-3H3,(H,17,21)
InChIKeyWATMGDVJBRLXTE-UHFFFAOYSA-N
XLogP1.98
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22517050) is N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CN(C)CCNC(=O)c1nn(C)c2c1CSc1ccccc1-2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is WATMGDVJBRLXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-19(2)9-8-17-16(21)14-12-10-22-13-7-5-4-6-11(13)15(12)20(3)18-14/h4-7H,8-10H2,1-3H3,(H,17,21).
What are the key properties of N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22517050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).