[5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C23H21ClN8O2 — CID 71697774

IUPAC[5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(c4ncccn4)CC3)cc2-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C23H21ClN8O2/c1-34-21-8-7-20(27-28-21)32-19(16-3-5-17(24)6-4-16)15-18(29-32)22(33)30-11-13-31(14-12-30)23-25-9-2-10-26-23/h2-10,15H,11-14H2,1H3
InChIKeyNMEZMUVWDIQYNM-UHFFFAOYSA-N
MW476.93 g/mol
LogP2.74
Rot. Bonds5

About [5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 71697774) has the molecular formula C23H21ClN8O2 and a molecular weight of 476.93 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID71697774
Molecular FormulaC23H21ClN8O2
Molecular Weight476.93 g/mol
Exact Mass476.15
IUPAC Name[5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(c4ncccn4)CC3)cc2-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C23H21ClN8O2/c1-34-21-8-7-20(27-28-21)32-19(16-3-5-17(24)6-4-16)15-18(29-32)22(33)30-11-13-31(14-12-30)23-25-9-2-10-26-23/h2-10,15H,11-14H2,1H3
InChIKeyNMEZMUVWDIQYNM-UHFFFAOYSA-N
XLogP2.74
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 71697774) is [5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is COc1ccc(-n2nc(C(=O)N3CCN(c4ncccn4)CC3)cc2-c2ccc(Cl)cc2)nn1.
What is the InChIKey of [5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is NMEZMUVWDIQYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O2/c1-34-21-8-7-20(27-28-21)32-19(16-3-5-17(24)6-4-16)15-18(29-32)22(33)30-11-13-31(14-12-30)23-25-9-2-10-26-23/h2-10,15H,11-14H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 476.93 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 71697774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).