[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C27H24N6O2S — CID 112813375

IUPAC[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C27H24N6O2S/c1-35-21-9-7-19(8-10-21)24-23(17-33(30-24)20-5-3-2-4-6-20)27(34)32-14-12-31(13-15-32)25-22-11-16-36-26(22)29-18-28-25/h2-11,16-18H,12-15H2,1H3
InChIKeyUVZNXMBEJOBMLL-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.51
Rot. Bonds5

About [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112813375) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112813375
Molecular FormulaC27H24N6O2S
Molecular Weight496.60 g/mol
Exact Mass496.17
IUPAC Name[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C27H24N6O2S/c1-35-21-9-7-19(8-10-21)24-23(17-33(30-24)20-5-3-2-4-6-20)27(34)32-14-12-31(13-15-32)25-22-11-16-36-26(22)29-18-28-25/h2-11,16-18H,12-15H2,1H3
InChIKeyUVZNXMBEJOBMLL-UHFFFAOYSA-N
XLogP4.51
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814568
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112763166
[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38320860
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
(4-cyclopentylpiperazin-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 55584927
(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 2333598
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
N,N-diethyl-4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-sulfonamide
CID 24598472
2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 42574776
(1,3-diphenylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2475806
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112813375) is [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3ncnc4sccc34)CC2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is UVZNXMBEJOBMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-35-21-9-7-19(8-10-21)24-23(17-33(30-24)20-5-3-2-4-6-20)27(34)32-14-12-31(13-15-32)25-22-11-16-36-26(22)29-18-28-25/h2-11,16-18H,12-15H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 496.60 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112813375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).