1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C22H28N4O2S — CID 112842193

IUPAC1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC)C(=O)CCCNC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C22H28N4O2S/c1-4-25(5-2)20(27)12-9-13-23-21(28)19-14-18-16(3)24-26(22(18)29-19)15-17-10-7-6-8-11-17/h6-8,10-11,14H,4-5,9,12-13,15H2,1-3H3,(H,23,28)
InChIKeyUWLFAFKELKUVMU-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.83
Rot. Bonds9

About 1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 112842193) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID112842193
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC)C(=O)CCCNC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C22H28N4O2S/c1-4-25(5-2)20(27)12-9-13-23-21(28)19-14-18-16(3)24-26(22(18)29-19)15-17-10-7-6-8-11-17/h6-8,10-11,14H,4-5,9,12-13,15H2,1-3H3,(H,23,28)
InChIKeyUWLFAFKELKUVMU-UHFFFAOYSA-N
XLogP3.83
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[2-(diethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17442326
N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947
1-benzyl-N-[2-(dimethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 18778103
methyl 3-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoate
CID 26923771
1-benzyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24503097
1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 146108586
N-(3-aminopropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119406494
1-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8935218
N-(3-methoxypropyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 24502555
1-benzyl-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 9050180
1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 2458708
ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557626

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 112842193) is 1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is CCN(CC)C(=O)CCCNC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1.
What is the InChIKey of 1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is UWLFAFKELKUVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-4-25(5-2)20(27)12-9-13-23-21(28)19-14-18-16(3)24-26(22(18)29-19)15-17-10-7-6-8-11-17/h6-8,10-11,14H,4-5,9,12-13,15H2,1-3H3,(H,23,28).
What are the key properties of 1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 112842193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).