1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide

C21H26FN5O3S2 — CID 47074511

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCN3CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C21H26FN5O3S2/c1-15-18-13-19(31-21(18)27(24-15)14-16-3-5-17(22)6-4-16)20(28)23-7-8-25-9-11-26(12-10-25)32(2,29)30/h3-6,13H,7-12,14H2,1-2H3,(H,23,28)
InChIKeyGIJBGWYABGSDKG-UHFFFAOYSA-N
MW479.60 g/mol
LogP1.90
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide

1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 47074511) has the molecular formula C21H26FN5O3S2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID47074511
Molecular FormulaC21H26FN5O3S2
Molecular Weight479.60 g/mol
Exact Mass479.15
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCN3CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C21H26FN5O3S2/c1-15-18-13-19(31-21(18)27(24-15)14-16-3-5-17(22)6-4-16)20(28)23-7-8-25-9-11-26(12-10-25)32(2,29)30/h3-6,13H,7-12,14H2,1-2H3,(H,23,28)
InChIKeyGIJBGWYABGSDKG-UHFFFAOYSA-N
XLogP1.90
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 17463930
1-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27659162
1-[(4-fluorophenyl)methyl]-N-(4-methoxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55724715
1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 55657127
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 120830677
(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17458444
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55332188
N-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 7960954
azetidin-1-yl-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17423880
1-(4-fluorophenyl)-3-methyl-N-(2-piperazin-1-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119444771
1-[(4-fluorophenyl)methyl]-3-methyl-N-(oxolan-3-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 55659472
1-(4-fluorophenyl)-3-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46462449

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 47074511) is 1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCN3CCN(S(C)(=O)=O)CC3)cc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is GIJBGWYABGSDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3S2/c1-15-18-13-19(31-21(18)27(24-15)14-16-3-5-17(22)6-4-16)20(28)23-7-8-25-9-11-26(12-10-25)32(2,29)30/h3-6,13H,7-12,14H2,1-2H3,(H,23,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 47074511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).