3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one

C20H34N4O3S — CID 53078959

IUPAC3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C20H34N4O3S/c1-15(2)24-17(4)20(16(3)21-24)28(26,27)23-13-11-22(12-14-23)19(25)10-9-18-7-5-6-8-18/h15,18H,5-14H2,1-4H3
InChIKeyXCFAHIRIHMRCPK-UHFFFAOYSA-N
MW410.58 g/mol
LogP2.88
Rot. Bonds6

About 3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one

3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 53078959) has the molecular formula C20H34N4O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID53078959
Molecular FormulaC20H34N4O3S
Molecular Weight410.58 g/mol
Exact Mass410.24
IUPAC Name3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C20H34N4O3S/c1-15(2)24-17(4)20(16(3)21-24)28(26,27)23-13-11-22(12-14-23)19(25)10-9-18-7-5-6-8-18/h15,18H,5-14H2,1-4H3
InChIKeyXCFAHIRIHMRCPK-UHFFFAOYSA-N
XLogP2.88
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (CID 53078959) is 3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1.
What is the InChIKey of 3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is XCFAHIRIHMRCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3S/c1-15(2)24-17(4)20(16(3)21-24)28(26,27)23-13-11-22(12-14-23)19(25)10-9-18-7-5-6-8-18/h15,18H,5-14H2,1-4H3.
What are the key properties of 3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 410.58 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 53078959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).