N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide

C19H33N7O3S — CID 91960165

IUPACN-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
SMILESCCCCS(=O)(=O)N1CCN(CCNC(=O)CCn2ncc3c2c(C)nn3C)CC1
InChIInChI=1S/C19H33N7O3S/c1-4-5-14-30(28,29)25-12-10-24(11-13-25)9-7-20-18(27)6-8-26-19-16(2)22-23(3)17(19)15-21-26/h15H,4-14H2,1-3H3,(H,20,27)
InChIKeyDHYZQPAZLCKCQK-UHFFFAOYSA-N
MW439.59 g/mol
LogP0.33
Rot. Bonds10

About N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide

N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide (PubChem CID 91960165) has the molecular formula C19H33N7O3S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
PubChem CID91960165
Molecular FormulaC19H33N7O3S
Molecular Weight439.59 g/mol
Exact Mass439.24
IUPAC NameN-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
SMILESCCCCS(=O)(=O)N1CCN(CCNC(=O)CCn2ncc3c2c(C)nn3C)CC1
InChIInChI=1S/C19H33N7O3S/c1-4-5-14-30(28,29)25-12-10-24(11-13-25)9-7-20-18(27)6-8-26-19-16(2)22-23(3)17(19)15-21-26/h15H,4-14H2,1-3H3,(H,20,27)
InChIKeyDHYZQPAZLCKCQK-UHFFFAOYSA-N
XLogP0.33
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 91960276
3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)-N-(3-ethoxypropyl)propanamide
CID 91960218
N-[2-(diethylamino)ethyl]-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
CID 91960397
1,5-dimethyl-N-[2-(4-propylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide
CID 71689966
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
CID 91960266
3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)-N-[(1-phenylcyclohexyl)methyl]propanamide
CID 91960181
3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 91960239
2-(5-methyl-6-oxo-1H-pyrimidin-4-yl)-N-[2-(4-propylsulfonylpiperazin-1-yl)ethyl]acetamide
CID 136663358
1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea
CID 11431799
N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide
CID 86936983
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
N-hexyl-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19551972

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide?
The IUPAC name of N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide (CID 91960165) is N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide?
The canonical SMILES for N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide is CCCCS(=O)(=O)N1CCN(CCNC(=O)CCn2ncc3c2c(C)nn3C)CC1.
What is the InChIKey of N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide?
The InChIKey is DHYZQPAZLCKCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O3S/c1-4-5-14-30(28,29)25-12-10-24(11-13-25)9-7-20-18(27)6-8-26-19-16(2)22-23(3)17(19)15-21-26/h15H,4-14H2,1-3H3,(H,20,27).
What are the key properties of N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide?
N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide has a molecular weight of 439.59 g/mol, XLogP of 0.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylsulfonylpiperazin-1-yl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide is sourced from PubChem (CID 91960165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).