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

C27H24N6OS — CID 112814568

IUPAC[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-n2cc(C(=O)N3CCN(c4ncnc5sccc45)CC3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H24N6OS/c1-19-7-9-21(10-8-19)33-17-23(24(30-33)20-5-3-2-4-6-20)27(34)32-14-12-31(13-15-32)25-22-11-16-35-26(22)29-18-28-25/h2-11,16-18H,12-15H2,1H3
InChIKeyIRHZWCHWZOSOQF-UHFFFAOYSA-N
MW480.60 g/mol
LogP4.81
Rot. Bonds4

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

[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112814568) has the molecular formula C27H24N6OS and a molecular weight of 480.60 g/mol. Its IUPAC name is [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112814568
Molecular FormulaC27H24N6OS
Molecular Weight480.60 g/mol
Exact Mass480.17
IUPAC Name[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-n2cc(C(=O)N3CCN(c4ncnc5sccc45)CC3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H24N6OS/c1-19-7-9-21(10-8-19)33-17-23(24(30-33)20-5-3-2-4-6-20)27(34)32-14-12-31(13-15-32)25-22-11-16-35-26(22)29-18-28-25/h2-11,16-18H,12-15H2,1H3
InChIKeyIRHZWCHWZOSOQF-UHFFFAOYSA-N
XLogP4.81
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813375
[1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112823893
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
(1,3-diphenylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2475806
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43040236
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119517892
[4-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55850978
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112814568) is [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is Cc1ccc(-n2cc(C(=O)N3CCN(c4ncnc5sccc45)CC3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is IRHZWCHWZOSOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6OS/c1-19-7-9-21(10-8-19)33-17-23(24(30-33)20-5-3-2-4-6-20)27(34)32-14-12-31(13-15-32)25-22-11-16-35-26(22)29-18-28-25/h2-11,16-18H,12-15H2,1H3.
What are the key properties of [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 480.60 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112814568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).