(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline

C25H27F2N3O3S — CID 58140221

IUPAC(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline
SMILESCOc1cc(C)ccc1S(=O)(=O)N1c2cc(F)c(F)cc2-c2c(cnn2C(C)(C)C)[C@H]1C1CC1
InChIInChI=1S/C25H27F2N3O3S/c1-14-6-9-22(21(10-14)33-5)34(31,32)29-20-12-19(27)18(26)11-16(20)24-17(23(29)15-7-8-15)13-28-30(24)25(2,3)4/h6,9-13,15,23H,7-8H2,1-5H3/t23-/m1/s1
InChIKeyYZMKXVGQXYOLBT-HSZRJFAPSA-N
MW487.57 g/mol
LogP5.56
Rot. Bonds4

About (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline

(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline (PubChem CID 58140221) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline
PubChem CID58140221
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline
SMILESCOc1cc(C)ccc1S(=O)(=O)N1c2cc(F)c(F)cc2-c2c(cnn2C(C)(C)C)[C@H]1C1CC1
InChIInChI=1S/C25H27F2N3O3S/c1-14-6-9-22(21(10-14)33-5)34(31,32)29-20-12-19(27)18(26)11-16(20)24-17(23(29)15-7-8-15)13-28-30(24)25(2,3)4/h6,9-13,15,23H,7-8H2,1-5H3/t23-/m1/s1
InChIKeyYZMKXVGQXYOLBT-HSZRJFAPSA-N
XLogP5.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline?
The IUPAC name of (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline (CID 58140221) is (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline.
What is the SMILES notation for (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline?
The canonical SMILES for (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline is COc1cc(C)ccc1S(=O)(=O)N1c2cc(F)c(F)cc2-c2c(cnn2C(C)(C)C)[C@H]1C1CC1.
What is the InChIKey of (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline?
The InChIKey is YZMKXVGQXYOLBT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c1-14-6-9-22(21(10-14)33-5)34(31,32)29-20-12-19(27)18(26)11-16(20)24-17(23(29)15-7-8-15)13-28-30(24)25(2,3)4/h6,9-13,15,23H,7-8H2,1-5H3/t23-/m1/s1.
What are the key properties of (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline?
(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline has a molecular weight of 487.57 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-(2-methoxy-4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline is sourced from PubChem (CID 58140221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).