1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide

C24H28N6O3S — CID 121398650

IUPAC1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide
SMILESCc1cc(Cn2c(=O)c(Cc3cnn(C)c3)cc3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIInChI=1S/C24H28N6O3S/c1-16-9-20(29(4)26-16)15-30-22-6-5-21(34(32,33)27-24(2)7-8-24)12-18(22)11-19(23(30)31)10-17-13-25-28(3)14-17/h5-6,9,11-14,27H,7-8,10,15H2,1-4H3
InChIKeyPISYLBSBSXZFHN-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.25
Rot. Bonds7

About 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide

1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide (PubChem CID 121398650) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide
PubChem CID121398650
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide
SMILESCc1cc(Cn2c(=O)c(Cc3cnn(C)c3)cc3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIInChI=1S/C24H28N6O3S/c1-16-9-20(29(4)26-16)15-30-22-6-5-21(34(32,33)27-24(2)7-8-24)12-18(22)11-19(23(30)31)10-17-13-25-28(3)14-17/h5-6,9,11-14,27H,7-8,10,15H2,1-4H3
InChIKeyPISYLBSBSXZFHN-UHFFFAOYSA-N
XLogP2.25
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide?
The IUPAC name of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide (CID 121398650) is 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide?
The canonical SMILES for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide is Cc1cc(Cn2c(=O)c(Cc3cnn(C)c3)cc3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1.
What is the InChIKey of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide?
The InChIKey is PISYLBSBSXZFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-16-9-20(29(4)26-16)15-30-22-6-5-21(34(32,33)27-24(2)7-8-24)12-18(22)11-19(23(30)31)10-17-13-25-28(3)14-17/h5-6,9,11-14,27H,7-8,10,15H2,1-4H3.
What are the key properties of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide?
1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide has a molecular weight of 480.59 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 121398650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).