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

C21H26ClN5OS — CID 5308230

IUPAC3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
InChIInChI=1S/C21H26ClN5OS/c1-25-10-12-27(13-11-25)9-3-8-23-20(28)18-14-17-19(24-26(2)21(17)29-18)15-4-6-16(22)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,23,28)
InChIKeyBDBKSQZFDAPJNK-UHFFFAOYSA-N
MW431.99 g/mol
LogP3.32
Rot. Bonds6

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

3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 5308230) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID5308230
Molecular FormulaC21H26ClN5OS
Molecular Weight431.99 g/mol
Exact Mass431.15
IUPAC Name3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
InChIInChI=1S/C21H26ClN5OS/c1-25-10-12-27(13-11-25)9-3-8-23-20(28)18-14-17-19(24-26(2)21(17)29-18)15-4-6-16(22)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,23,28)
InChIKeyBDBKSQZFDAPJNK-UHFFFAOYSA-N
XLogP3.32
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 5308230) is 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide is CN1CCN(CCCNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is BDBKSQZFDAPJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5OS/c1-25-10-12-27(13-11-25)9-3-8-23-20(28)18-14-17-19(24-26(2)21(17)29-18)15-4-6-16(22)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,23,28).
What are the key properties of 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide?
3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 431.99 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 5308230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).