N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C25H27FN4O2S — CID 52687144

IUPACN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3ccc(OCCN(C)C)cc3)cc12
InChIInChI=1S/C25H27FN4O2S/c1-17-22-14-23(33-25(22)30(28-17)16-19-4-8-20(26)9-5-19)24(31)27-15-18-6-10-21(11-7-18)32-13-12-29(2)3/h4-11,14H,12-13,15-16H2,1-3H3,(H,27,31)
InChIKeyRDECVDLBVBDZHW-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.46
Rot. Bonds9

About N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 52687144) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID52687144
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC NameN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3ccc(OCCN(C)C)cc3)cc12
InChIInChI=1S/C25H27FN4O2S/c1-17-22-14-23(33-25(22)30(28-17)16-19-4-8-20(26)9-5-19)24(31)27-15-18-6-10-21(11-7-18)32-13-12-29(2)3/h4-11,14H,12-13,15-16H2,1-3H3,(H,27,31)
InChIKeyRDECVDLBVBDZHW-UHFFFAOYSA-N
XLogP4.46
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27659162
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55332188
1-[(4-fluorophenyl)methyl]-N-(4-methoxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55724715
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 120830677
1-benzyl-N-[2-(dimethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 18778103
1-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8935218
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
N-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 7960954
1-[(4-fluorophenyl)methyl]-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 60583823
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 46669675
1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide
CID 26179859
1-benzyl-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 9050180

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 52687144) is N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3ccc(OCCN(C)C)cc3)cc12.
What is the InChIKey of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is RDECVDLBVBDZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-17-22-14-23(33-25(22)30(28-17)16-19-4-8-20(26)9-5-19)24(31)27-15-18-6-10-21(11-7-18)32-13-12-29(2)3/h4-11,14H,12-13,15-16H2,1-3H3,(H,27,31).
What are the key properties of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 52687144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).