[1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone

C23H22ClN5OS — CID 166287490

IUPAC[1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1nn(-c2cccc(Cl)c2)c2sc(C(=O)N3CCN(c4ccncc4)C(C)C3)cc12
InChIInChI=1S/C23H22ClN5OS/c1-15-14-27(10-11-28(15)18-6-8-25-9-7-18)22(30)21-13-20-16(2)26-29(23(20)31-21)19-5-3-4-17(24)12-19/h3-9,12-13,15H,10-11,14H2,1-2H3
InChIKeyQKSHJFBQRTYGQH-UHFFFAOYSA-N
MW451.98 g/mol
LogP4.79
Rot. Bonds3

About [1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone

[1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 166287490) has the molecular formula C23H22ClN5OS and a molecular weight of 451.98 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID166287490
Molecular FormulaC23H22ClN5OS
Molecular Weight451.98 g/mol
Exact Mass451.12
IUPAC Name[1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1nn(-c2cccc(Cl)c2)c2sc(C(=O)N3CCN(c4ccncc4)C(C)C3)cc12
InChIInChI=1S/C23H22ClN5OS/c1-15-14-27(10-11-28(15)18-6-8-25-9-7-18)22(30)21-13-20-16(2)26-29(23(20)31-21)19-5-3-4-17(24)12-19/h3-9,12-13,15H,10-11,14H2,1-2H3
InChIKeyQKSHJFBQRTYGQH-UHFFFAOYSA-N
XLogP4.79
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone (CID 166287490) is [1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone is Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)N3CCN(c4ccncc4)C(C)C3)cc12.
What is the InChIKey of [1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is QKSHJFBQRTYGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS/c1-15-14-27(10-11-28(15)18-6-8-25-9-7-18)22(30)21-13-20-16(2)26-29(23(20)31-21)19-5-3-4-17(24)12-19/h3-9,12-13,15H,10-11,14H2,1-2H3.
What are the key properties of [1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 451.98 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166287490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).