1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide

C23H30ClN5OS — CID 55657127

IUPAC1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCCCCN3CCN(C)CC3)cc12
InChIInChI=1S/C23H30ClN5OS/c1-17-20-15-21(22(30)25-9-3-4-10-28-13-11-27(2)12-14-28)31-23(20)29(26-17)16-18-5-7-19(24)8-6-18/h5-8,15H,3-4,9-14,16H2,1-2H3,(H,25,30)
InChIKeyUTXIJVUFJQUNBW-UHFFFAOYSA-N
MW460.05 g/mol
LogP3.87
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide

1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 55657127) has the molecular formula C23H30ClN5OS and a molecular weight of 460.05 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID55657127
Molecular FormulaC23H30ClN5OS
Molecular Weight460.05 g/mol
Exact Mass459.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCCCCN3CCN(C)CC3)cc12
InChIInChI=1S/C23H30ClN5OS/c1-17-20-15-21(22(30)25-9-3-4-10-28-13-11-27(2)12-14-28)31-23(20)29(26-17)16-18-5-7-19(24)8-6-18/h5-8,15H,3-4,9-14,16H2,1-2H3,(H,25,30)
InChIKeyUTXIJVUFJQUNBW-UHFFFAOYSA-N
XLogP3.87
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.05
LogP ≤ 53.87
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

N-(3-aminopropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119406494
N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740674
1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 17463930
ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557626
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 47074511
N-(3-methoxypropyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 24502555
1-[(4-fluorophenyl)methyl]-N-(4-methoxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55724715
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
1-[(4-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 120831470
N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119997670
1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78795896

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 55657127) is 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCCCCN3CCN(C)CC3)cc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is UTXIJVUFJQUNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5OS/c1-17-20-15-21(22(30)25-9-3-4-10-28-13-11-27(2)12-14-28)31-23(20)29(26-17)16-18-5-7-19(24)8-6-18/h5-8,15H,3-4,9-14,16H2,1-2H3,(H,25,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 460.05 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 55657127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).