[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

C19H22ClN4OS+ — CID 2022597

IUPAC[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)CC1
InChIInChI=1S/C19H21ClN4OS/c1-3-22-8-10-23(11-9-22)18(25)17-12-16-13(2)21-24(19(16)26-17)15-6-4-14(20)5-7-15/h4-7,12H,3,8-11H2,1-2H3/p+1
InChIKeyVSLNVOFDVAOVBM-UHFFFAOYSA-O
MW389.93 g/mol
LogP2.41
Rot. Bonds3

About [1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (PubChem CID 2022597) has the molecular formula C19H22ClN4OS+ and a molecular weight of 389.93 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
PubChem CID2022597
Molecular FormulaC19H22ClN4OS+
Molecular Weight389.93 g/mol
Exact Mass389.12
IUPAC Name[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)CC1
InChIInChI=1S/C19H21ClN4OS/c1-3-22-8-10-23(11-9-22)18(25)17-12-16-13(2)21-24(19(16)26-17)15-6-4-14(20)5-7-15/h4-7,12H,3,8-11H2,1-2H3/p+1
InChIKeyVSLNVOFDVAOVBM-UHFFFAOYSA-O
XLogP2.41
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2018052
[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 2023696
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2017715
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methylpiperazin-1-yl)methanone
CID 119579939
[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-propylpiperazin-1-yl)methanone
CID 4807692
(4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2097564
azepan-1-yl-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 939101
1-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355588
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2007468
(4-benzylpiperazin-1-yl)-[3-methyl-1-(4-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2022815
[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400049
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-morpholin-4-ylmethanone
CID 617776

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (CID 2022597) is [1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is CC[NH+]1CCN(C(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The InChIKey is VSLNVOFDVAOVBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN4OS/c1-3-22-8-10-23(11-9-22)18(25)17-12-16-13(2)21-24(19(16)26-17)15-6-4-14(20)5-7-15/h4-7,12H,3,8-11H2,1-2H3/p+1.
What are the key properties of [1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone has a molecular weight of 389.93 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 2022597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).