[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone

C22H20N6OS — CID 122337292

IUPAC[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1CCN(c2cc(-n3cccn3)ncn2)CC1
InChIInChI=1S/C22H20N6OS/c29-22(18-6-4-17(5-7-18)19-3-1-14-30-19)27-12-10-26(11-13-27)20-15-21(24-16-23-20)28-9-2-8-25-28/h1-9,14-16H,10-13H2
InChIKeyTYMCDNJEXDCBNQ-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.35
Rot. Bonds4

About [4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone

[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 122337292) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is [4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID122337292
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1CCN(c2cc(-n3cccn3)ncn2)CC1
InChIInChI=1S/C22H20N6OS/c29-22(18-6-4-17(5-7-18)19-3-1-14-30-19)27-12-10-26(11-13-27)20-15-21(24-16-23-20)28-9-2-8-25-28/h1-9,14-16H,10-13H2
InChIKeyTYMCDNJEXDCBNQ-UHFFFAOYSA-N
XLogP3.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-bromophenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699707
(4-chlorophenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700276
(3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337319
(3,4-dimethylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700193
1,3-benzothiazol-6-yl-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337201
[3-(dimethylamino)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337249
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626568
1,2-oxazol-5-yl-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337194
(2,5-dichlorothiophen-3-yl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337339
(2-methoxyphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700331
(5-bromofuran-2-yl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 30867934
[2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337268

Frequently Asked Questions

What is the IUPAC name of [4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone (CID 122337292) is [4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone is O=C(c1ccc(-c2cccs2)cc1)N1CCN(c2cc(-n3cccn3)ncn2)CC1.
What is the InChIKey of [4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is TYMCDNJEXDCBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c29-22(18-6-4-17(5-7-18)19-3-1-14-30-19)27-12-10-26(11-13-27)20-15-21(24-16-23-20)28-9-2-8-25-28/h1-9,14-16H,10-13H2.
What are the key properties of [4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 416.51 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 122337292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).