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

C22H19FN4O3S — CID 3243355

IUPAC[4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCn1nc(-c2ccccc2F)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc21
InChIInChI=1S/C22H19FN4O3S/c1-25-22-15(19(24-25)14-5-2-3-6-16(14)23)13-18(31-22)21(29)27-10-8-26(9-11-27)20(28)17-7-4-12-30-17/h2-7,12-13H,8-11H2,1H3
InChIKeyAPLOEEJGJDRTHJ-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.63
Rot. Bonds3

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

[4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3243355) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is [4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3243355
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name[4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCn1nc(-c2ccccc2F)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc21
InChIInChI=1S/C22H19FN4O3S/c1-25-22-15(19(24-25)14-5-2-3-6-16(14)23)13-18(31-22)21(29)27-10-8-26(9-11-27)20(28)17-7-4-12-30-17/h2-7,12-13H,8-11H2,1H3
InChIKeyAPLOEEJGJDRTHJ-UHFFFAOYSA-N
XLogP3.63
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 3243355) is [4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is Cn1nc(-c2ccccc2F)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc21.
What is the InChIKey of [4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is APLOEEJGJDRTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-25-22-15(19(24-25)14-5-2-3-6-16(14)23)13-18(31-22)21(29)27-10-8-26(9-11-27)20(28)17-7-4-12-30-17/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 438.48 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3243355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).