N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C21H22FN5O2S — CID 86974157

IUPACN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3noc(C(C)(C)C)n3)cc12
InChIInChI=1S/C21H22FN5O2S/c1-12-15-9-16(18(28)23-10-17-24-20(29-26-17)21(2,3)4)30-19(15)27(25-12)11-13-5-7-14(22)8-6-13/h5-9H,10-11H2,1-4H3,(H,23,28)
InChIKeyBKHYSJCEPRGSCR-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.20
Rot. Bonds5

About N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 86974157) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID86974157
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3noc(C(C)(C)C)n3)cc12
InChIInChI=1S/C21H22FN5O2S/c1-12-15-9-16(18(28)23-10-17-24-20(29-26-17)21(2,3)4)30-19(15)27(25-12)11-13-5-7-14(22)8-6-13/h5-9H,10-11H2,1-4H3,(H,23,28)
InChIKeyBKHYSJCEPRGSCR-UHFFFAOYSA-N
XLogP4.20
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55332188
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 120830677
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
N-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 7960954
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 52687144
1-[(4-fluorophenyl)methyl]-3-methyl-N-(oxolan-3-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 55659472
1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 78838309
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-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 17463930
N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8712768
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 46669675

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 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) is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3noc(C(C)(C)C)n3)cc12.
What is the InChIKey of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is BKHYSJCEPRGSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-12-15-9-16(18(28)23-10-17-24-20(29-26-17)21(2,3)4)30-19(15)27(25-12)11-13-5-7-14(22)8-6-13/h5-9H,10-11H2,1-4H3,(H,23,28).
What are the key properties of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 86974157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).