1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C20H20ClN5OS — CID 2999203

IUPAC1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCCn3ccnc3)cc12
InChIInChI=1S/C20H20ClN5OS/c1-14-16-11-18(19(27)23-7-4-9-25-10-8-22-13-25)28-20(16)26(24-14)12-15-5-2-3-6-17(15)21/h2-3,5-6,8,10-11,13H,4,7,9,12H2,1H3,(H,23,27)
InChIKeyMUORDMURYACCKY-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.12
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 2999203) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID2999203
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCCn3ccnc3)cc12
InChIInChI=1S/C20H20ClN5OS/c1-14-16-11-18(19(27)23-7-4-9-25-10-8-22-13-25)28-20(16)26(24-14)12-15-5-2-3-6-17(15)21/h2-3,5-6,8,10-11,13H,4,7,9,12H2,1H3,(H,23,27)
InChIKeyMUORDMURYACCKY-UHFFFAOYSA-N
XLogP4.12
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 2999203) is 1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCCn3ccnc3)cc12.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is MUORDMURYACCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c1-14-16-11-18(19(27)23-7-4-9-25-10-8-22-13-25)28-20(16)26(24-14)12-15-5-2-3-6-17(15)21/h2-3,5-6,8,10-11,13H,4,7,9,12H2,1H3,(H,23,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 2999203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).