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

C21H20N8O — CID 122337319

IUPAC(3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CCN(c2cc(-n3cccn3)ncn2)CC1
InChIInChI=1S/C21H20N8O/c30-21(17-4-1-5-18(14-17)28-8-2-6-24-28)27-12-10-26(11-13-27)19-15-20(23-16-22-19)29-9-3-7-25-29/h1-9,14-16H,10-13H2
InChIKeyYKNADYSEFAKAQR-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.81
Rot. Bonds4

About (3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122337319) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is (3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122337319
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name(3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CCN(c2cc(-n3cccn3)ncn2)CC1
InChIInChI=1S/C21H20N8O/c30-21(17-4-1-5-18(14-17)28-8-2-6-24-28)27-12-10-26(11-13-27)19-15-20(23-16-22-19)29-9-3-7-25-29/h1-9,14-16H,10-13H2
InChIKeyYKNADYSEFAKAQR-UHFFFAOYSA-N
XLogP1.81
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(dimethylamino)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337249
[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 122349598
(3,4-dimethylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700193
(4-chlorophenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700276
(4-bromophenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699707
1,3-benzothiazol-6-yl-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337201
(3-pyrazol-1-ylphenyl)-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126853262
[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone
CID 122337292
1,2-oxazol-5-yl-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337194
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 122338581
(5-bromofuran-2-yl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 30867934
(2-methoxyphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700331

Frequently Asked Questions

What is the IUPAC name of (3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122337319) is (3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1cccc(-n2cccn2)c1)N1CCN(c2cc(-n3cccn3)ncn2)CC1.
What is the InChIKey of (3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is YKNADYSEFAKAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c30-21(17-4-1-5-18(14-17)28-8-2-6-24-28)27-12-10-26(11-13-27)19-15-20(23-16-22-19)29-9-3-7-25-29/h1-9,14-16H,10-13H2.
What are the key properties of (3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 400.45 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122337319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).