1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C18H19F2N3O2S — CID 146108586

IUPAC1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)NCCC(O)C(F)F)cc12
InChIInChI=1S/C18H19F2N3O2S/c1-11-13-9-15(17(25)21-8-7-14(24)16(19)20)26-18(13)23(22-11)10-12-5-3-2-4-6-12/h2-6,9,14,16,24H,7-8,10H2,1H3,(H,21,25)
InChIKeyBWLVKBHVIOBGAJ-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.20
Rot. Bonds7

About 1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 146108586) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID146108586
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)NCCC(O)C(F)F)cc12
InChIInChI=1S/C18H19F2N3O2S/c1-11-13-9-15(17(25)21-8-7-14(24)16(19)20)26-18(13)23(22-11)10-12-5-3-2-4-6-12/h2-6,9,14,16,24H,7-8,10H2,1H3,(H,21,25)
InChIKeyBWLVKBHVIOBGAJ-UHFFFAOYSA-N
XLogP3.20
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947
1-benzyl-N-[2-(dimethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 18778103
methyl 3-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoate
CID 26923771
1-benzyl-N-[2-(diethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17442326
1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112842193
1-benzyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24503097
1-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8935218
N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119498006
1-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27659162
1-benzyl-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 9050180
N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740674
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8797532

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 146108586) is 1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccccc2)c2sc(C(=O)NCCC(O)C(F)F)cc12.
What is the InChIKey of 1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is BWLVKBHVIOBGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c1-11-13-9-15(17(25)21-8-7-14(24)16(19)20)26-18(13)23(22-11)10-12-5-3-2-4-6-12/h2-6,9,14,16,24H,7-8,10H2,1H3,(H,21,25).
What are the key properties of 1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 379.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 146108586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).