3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine

C22H28N6O2S — CID 50845148

IUPAC3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine
SMILESCc1nn(-c2ccc(-c3ccccc3)nn2)c(C)c1S(=O)(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C22H28N6O2S/c1-16(2)26-12-14-27(15-13-26)31(29,30)22-17(3)25-28(18(22)4)21-11-10-20(23-24-21)19-8-6-5-7-9-19/h5-11,16H,12-15H2,1-4H3
InChIKeyUTIFQQLREULZQI-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.66
Rot. Bonds5

About 3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine

3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine (PubChem CID 50845148) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine
PubChem CID50845148
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine
SMILESCc1nn(-c2ccc(-c3ccccc3)nn2)c(C)c1S(=O)(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C22H28N6O2S/c1-16(2)26-12-14-27(15-13-26)31(29,30)22-17(3)25-28(18(22)4)21-11-10-20(23-24-21)19-8-6-5-7-9-19/h5-11,16H,12-15H2,1-4H3
InChIKeyUTIFQQLREULZQI-UHFFFAOYSA-N
XLogP2.66
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine?
The IUPAC name of 3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine (CID 50845148) is 3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine.
What is the SMILES notation for 3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine?
The canonical SMILES for 3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine is Cc1nn(-c2ccc(-c3ccccc3)nn2)c(C)c1S(=O)(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of 3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine?
The InChIKey is UTIFQQLREULZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-16(2)26-12-14-27(15-13-26)31(29,30)22-17(3)25-28(18(22)4)21-11-10-20(23-24-21)19-8-6-5-7-9-19/h5-11,16H,12-15H2,1-4H3.
What are the key properties of 3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine?
3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine has a molecular weight of 440.57 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylpyrazol-1-yl]-6-phenylpyridazine is sourced from PubChem (CID 50845148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).