3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

C22H32N6O — CID 20946857

IUPAC3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)N1CCC(C)CC1
InChIInChI=1S/C22H32N6O/c1-16-10-14-27(15-11-16)22(29)9-6-19-17(2)25-28(18(19)3)21-8-7-20(23-24-21)26-12-4-5-13-26/h7-8,16H,4-6,9-15H2,1-3H3
InChIKeyYJVBDAYTUDQAMW-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.07
Rot. Bonds5

About 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 20946857) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID20946857
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)N1CCC(C)CC1
InChIInChI=1S/C22H32N6O/c1-16-10-14-27(15-11-16)22(29)9-6-19-17(2)25-28(18(19)3)21-8-7-20(23-24-21)26-12-4-5-13-26/h7-8,16H,4-6,9-15H2,1-3H3
InChIKeyYJVBDAYTUDQAMW-UHFFFAOYSA-N
XLogP3.07
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 20946857) is 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is Cc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)N1CCC(C)CC1.
What is the InChIKey of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is YJVBDAYTUDQAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-16-10-14-27(15-11-16)22(29)9-6-19-17(2)25-28(18(19)3)21-8-7-20(23-24-21)26-12-4-5-13-26/h7-8,16H,4-6,9-15H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 396.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 20946857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).