[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone

C28H33N5O2S — CID 166287493

IUPAC[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(c4ccccc4OCCN(C)C)CC3)sc21
InChIInChI=1S/C28H33N5O2S/c1-20-9-5-6-10-23(20)33-28-22(21(2)29-33)19-26(36-28)27(34)32-15-13-31(14-16-32)24-11-7-8-12-25(24)35-18-17-30(3)4/h5-12,19H,13-18H2,1-4H3
InChIKeyQXLUXDDDLOMLDZ-UHFFFAOYSA-N
MW503.67 g/mol
LogP4.61
Rot. Bonds7

About [4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone

[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 166287493) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is [4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID166287493
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC Name[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(c4ccccc4OCCN(C)C)CC3)sc21
InChIInChI=1S/C28H33N5O2S/c1-20-9-5-6-10-23(20)33-28-22(21(2)29-33)19-26(36-28)27(34)32-15-13-31(14-16-32)24-11-7-8-12-25(24)35-18-17-30(3)4/h5-12,19H,13-18H2,1-4H3
InChIKeyQXLUXDDDLOMLDZ-UHFFFAOYSA-N
XLogP4.61
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 166287492
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 139014614
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2030782
(4-cyclohexylpiperazin-1-yl)-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2009988
3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazole-5-carboxylic acid
CID 16637061
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2004901
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2014815
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2007468
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)methanone
CID 25408411
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]methanone
CID 5125693
2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride
CID 119903277
ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 34941582

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of [4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 166287493) is [4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for [4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone is Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(c4ccccc4OCCN(C)C)CC3)sc21.
What is the InChIKey of [4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is QXLUXDDDLOMLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-20-9-5-6-10-23(20)33-28-22(21(2)29-33)19-26(36-28)27(34)32-15-13-31(14-16-32)24-11-7-8-12-25(24)35-18-17-30(3)4/h5-12,19H,13-18H2,1-4H3.
What are the key properties of [4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 503.67 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 166287493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).