N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide

C18H20ClN5O2S — CID 7424073

IUPACN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
SMILESCN1CCN(C(=O)C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CSC3)CC1
InChIInChI=1S/C18H20ClN5O2S/c1-22-5-7-23(8-6-22)18(26)17(25)20-16-14-10-27-11-15(14)21-24(16)13-4-2-3-12(19)9-13/h2-4,9H,5-8,10-11H2,1H3,(H,20,25)
InChIKeyAGOCCQYDELVJIM-UHFFFAOYSA-N
MW405.91 g/mol
LogP1.99
Rot. Bonds2

About N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide

N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide (PubChem CID 7424073) has the molecular formula C18H20ClN5O2S and a molecular weight of 405.91 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
PubChem CID7424073
Molecular FormulaC18H20ClN5O2S
Molecular Weight405.91 g/mol
Exact Mass405.10
IUPAC NameN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
SMILESCN1CCN(C(=O)C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CSC3)CC1
InChIInChI=1S/C18H20ClN5O2S/c1-22-5-7-23(8-6-22)18(26)17(25)20-16-14-10-27-11-15(14)21-24(16)13-4-2-3-12(19)9-13/h2-4,9H,5-8,10-11H2,1H3,(H,20,25)
InChIKeyAGOCCQYDELVJIM-UHFFFAOYSA-N
XLogP1.99
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 51.99
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 N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The IUPAC name of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide (CID 7424073) is N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide is CN1CCN(C(=O)C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CSC3)CC1.
What is the InChIKey of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The InChIKey is AGOCCQYDELVJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2S/c1-22-5-7-23(8-6-22)18(26)17(25)20-16-14-10-27-11-15(14)21-24(16)13-4-2-3-12(19)9-13/h2-4,9H,5-8,10-11H2,1H3,(H,20,25).
What are the key properties of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide has a molecular weight of 405.91 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 7424073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).