[4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

C22H19ClN4O3S — CID 2010820

IUPAC[4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12
InChIInChI=1S/C22H19ClN4O3S/c1-14-17-13-19(31-22(17)27(24-14)16-6-4-15(23)5-7-16)21(29)26-10-8-25(9-11-26)20(28)18-3-2-12-30-18/h2-7,12-13H,8-11H2,1H3
InChIKeyCLYPJYVFRFFATM-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.24
Rot. Bonds3

About [4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 2010820) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is [4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID2010820
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name[4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12
InChIInChI=1S/C22H19ClN4O3S/c1-14-17-13-19(31-22(17)27(24-14)16-6-4-15(23)5-7-16)21(29)26-10-8-25(9-11-26)20(28)18-3-2-12-30-18/h2-7,12-13H,8-11H2,1H3
InChIKeyCLYPJYVFRFFATM-UHFFFAOYSA-N
XLogP4.24
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 2010820) is [4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12.
What is the InChIKey of [4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is CLYPJYVFRFFATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-14-17-13-19(31-22(17)27(24-14)16-6-4-15(23)5-7-16)21(29)26-10-8-25(9-11-26)20(28)18-3-2-12-30-18/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 454.94 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 2010820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).