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

C21H26FN3OS — CID 46580894

IUPAC1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)C(C)CC(C)C)cc12
InChIInChI=1S/C21H26FN3OS/c1-13(2)10-14(3)24(5)20(26)19-11-18-15(4)23-25(21(18)27-19)12-16-6-8-17(22)9-7-16/h6-9,11,13-14H,10,12H2,1-5H3
InChIKeyQQGGVCXVKCXSHO-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.10
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 46580894) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID46580894
Molecular FormulaC21H26FN3OS
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC Name1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)C(C)CC(C)C)cc12
InChIInChI=1S/C21H26FN3OS/c1-13(2)10-14(3)24(5)20(26)19-11-18-15(4)23-25(21(18)27-19)12-16-6-8-17(22)9-7-16/h6-9,11,13-14H,10,12H2,1-5H3
InChIKeyQQGGVCXVKCXSHO-UHFFFAOYSA-N
XLogP5.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 27164948
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 120830677
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8735914
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8735911
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
N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 41439809
1-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27659162
(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17458444
N-(2-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26586135
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(2-methylpropyl)pyrazol-3-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 35324181

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide (CID 46580894) is 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)C(C)CC(C)C)cc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is QQGGVCXVKCXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3OS/c1-13(2)10-14(3)24(5)20(26)19-11-18-15(4)23-25(21(18)27-19)12-16-6-8-17(22)9-7-16/h6-9,11,13-14H,10,12H2,1-5H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46580894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).