2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

C21H29N3O2S — CID 42284057

IUPAC2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)c1nn(C2CCCC2)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)20-19(15-24(22-20)18-10-6-7-11-18)27(25,26)23-13-12-16-8-4-5-9-17(16)14-23/h4-5,8-9,15,18H,6-7,10-14H2,1-3H3
InChIKeyFMOMQAKPOGRQQL-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.04
Rot. Bonds3

About 2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 42284057) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID42284057
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)c1nn(C2CCCC2)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)20-19(15-24(22-20)18-10-6-7-11-18)27(25,26)23-13-12-16-8-4-5-9-17(16)14-23/h4-5,8-9,15,18H,6-7,10-14H2,1-3H3
InChIKeyFMOMQAKPOGRQQL-UHFFFAOYSA-N
XLogP4.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 42284057) is 2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is CC(C)(C)c1nn(C2CCCC2)cc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FMOMQAKPOGRQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-21(2,3)20-19(15-24(22-20)18-10-6-7-11-18)27(25,26)23-13-12-16-8-4-5-9-17(16)14-23/h4-5,8-9,15,18H,6-7,10-14H2,1-3H3.
What are the key properties of 2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 387.55 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 42284057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).