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

C23H35N7O — CID 20946842

IUPAC3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
SMILESCCCN1CCN(C(=O)CCc2c(C)nn(-c3ccc(N4CCCC4)nn3)c2C)CC1
InChIInChI=1S/C23H35N7O/c1-4-11-27-14-16-29(17-15-27)23(31)10-7-20-18(2)26-30(19(20)3)22-9-8-21(24-25-22)28-12-5-6-13-28/h8-9H,4-7,10-17H2,1-3H3
InChIKeyPBKGFZWXQUAMHK-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.37
Rot. Bonds7

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

3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one (PubChem CID 20946842) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
PubChem CID20946842
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
SMILESCCCN1CCN(C(=O)CCc2c(C)nn(-c3ccc(N4CCCC4)nn3)c2C)CC1
InChIInChI=1S/C23H35N7O/c1-4-11-27-14-16-29(17-15-27)23(31)10-7-20-18(2)26-30(19(20)3)22-9-8-21(24-25-22)28-12-5-6-13-28/h8-9H,4-7,10-17H2,1-3H3
InChIKeyPBKGFZWXQUAMHK-UHFFFAOYSA-N
XLogP2.37
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.37
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-propylpiperazin-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-propylpiperazin-1-yl)propan-1-one (CID 20946842) is 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-propylpiperazin-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-propylpiperazin-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-propylpiperazin-1-yl)propan-1-one is CCCN1CCN(C(=O)CCc2c(C)nn(-c3ccc(N4CCCC4)nn3)c2C)CC1.
What is the InChIKey of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one?
The InChIKey is PBKGFZWXQUAMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-4-11-27-14-16-29(17-15-27)23(31)10-7-20-18(2)26-30(19(20)3)22-9-8-21(24-25-22)28-12-5-6-13-28/h8-9H,4-7,10-17H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one?
3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one has a molecular weight of 425.58 g/mol, XLogP of 2.37, 7 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-propylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 20946842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).