1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide

C21H25FN4O2S — CID 17463930

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCCN3CCOCC3)cc12
InChIInChI=1S/C21H25FN4O2S/c1-15-18-13-19(20(27)23-7-2-8-25-9-11-28-12-10-25)29-21(18)26(24-15)14-16-3-5-17(22)6-4-16/h3-6,13H,2,7-12,14H2,1H3,(H,23,27)
InChIKeyNUPOTQFZZVZBOF-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.05
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide

1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 17463930) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID17463930
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCCN3CCOCC3)cc12
InChIInChI=1S/C21H25FN4O2S/c1-15-18-13-19(20(27)23-7-2-8-25-9-11-28-12-10-25)29-21(18)26(24-15)14-16-3-5-17(22)6-4-16/h3-6,13H,2,7-12,14H2,1H3,(H,23,27)
InChIKeyNUPOTQFZZVZBOF-UHFFFAOYSA-N
XLogP3.05
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 47074511
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]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27659162
1-[(4-fluorophenyl)methyl]-3-methyl-N-(oxolan-3-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 55659472
N-(3-methoxypropyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 24502555
3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 25470437
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
1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 78838309
N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740674
(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17458444
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 86974157

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 17463930) is 1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCCN3CCOCC3)cc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is NUPOTQFZZVZBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-15-18-13-19(20(27)23-7-2-8-25-9-11-28-12-10-25)29-21(18)26(24-15)14-16-3-5-17(22)6-4-16/h3-6,13H,2,7-12,14H2,1H3,(H,23,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 17463930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).