2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

C22H24ClN5O3S — CID 55454705

IUPAC2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)N3CCN(C(=O)C(=O)NC(C)C)CC3)cc12
InChIInChI=1S/C22H24ClN5O3S/c1-13(2)24-19(29)21(31)27-10-8-26(9-11-27)20(30)18-12-15-14(3)25-28(22(15)32-18)17-7-5-4-6-16(17)23/h4-7,12-13H,8-11H2,1-3H3,(H,24,29)
InChIKeyRJAOPWMCEPPQJV-UHFFFAOYSA-N
MW473.99 g/mol
LogP2.86
Rot. Bonds3

About 2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (PubChem CID 55454705) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
PubChem CID55454705
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)N3CCN(C(=O)C(=O)NC(C)C)CC3)cc12
InChIInChI=1S/C22H24ClN5O3S/c1-13(2)24-19(29)21(31)27-10-8-26(9-11-27)20(30)18-12-15-14(3)25-28(22(15)32-18)17-7-5-4-6-16(17)23/h4-7,12-13H,8-11H2,1-3H3,(H,24,29)
InChIKeyRJAOPWMCEPPQJV-UHFFFAOYSA-N
XLogP2.86
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (CID 55454705) is 2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is Cc1nn(-c2ccccc2Cl)c2sc(C(=O)N3CCN(C(=O)C(=O)NC(C)C)CC3)cc12.
What is the InChIKey of 2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The InChIKey is RJAOPWMCEPPQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-13(2)24-19(29)21(31)27-10-8-26(9-11-27)20(30)18-12-15-14(3)25-28(22(15)32-18)17-7-5-4-6-16(17)23/h4-7,12-13H,8-11H2,1-3H3,(H,24,29).
What are the key properties of 2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide has a molecular weight of 473.99 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is sourced from PubChem (CID 55454705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).