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

C21H31N7O — CID 20946865

IUPAC3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H31N7O/c1-16-18(6-9-21(29)27-14-12-25(3)13-15-27)17(2)28(24-16)20-8-7-19(22-23-20)26-10-4-5-11-26/h7-8H,4-6,9-15H2,1-3H3
InChIKeyMGJQSIWOWPLRBG-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.59
Rot. Bonds5

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

3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 20946865) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID20946865
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H31N7O/c1-16-18(6-9-21(29)27-14-12-25(3)13-15-27)17(2)28(24-16)20-8-7-19(22-23-20)26-10-4-5-11-26/h7-8H,4-6,9-15H2,1-3H3
InChIKeyMGJQSIWOWPLRBG-UHFFFAOYSA-N
XLogP1.59
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.59
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-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-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-methylpiperazin-1-yl)propan-1-one (CID 20946865) is 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)propan-1-one is Cc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)N1CCN(C)CC1.
What is the InChIKey of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is MGJQSIWOWPLRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-16-18(6-9-21(29)27-14-12-25(3)13-15-27)17(2)28(24-16)20-8-7-19(22-23-20)26-10-4-5-11-26/h7-8H,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-methylpiperazin-1-yl)propan-1-one?
3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 397.53 g/mol, XLogP of 1.59, 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-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 20946865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).