[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate

C20H19Cl2N5O5S — CID 50905208

IUPAC[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COS(C)(=O)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C20H19Cl2N5O5S/c1-11-7-12(21)8-14(19(28)23-2)17(11)25-20(29)16-9-13(10-32-33(3,30)31)26-27(16)18-15(22)5-4-6-24-18/h4-9H,10H2,1-3H3,(H,23,28)(H,25,29)
InChIKeySZYXNUJWBGPUHI-UHFFFAOYSA-N
MW512.38 g/mol
LogP2.97
Rot. Bonds7

About [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate

[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate (PubChem CID 50905208) has the molecular formula C20H19Cl2N5O5S and a molecular weight of 512.38 g/mol. Its IUPAC name is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate
PubChem CID50905208
Molecular FormulaC20H19Cl2N5O5S
Molecular Weight512.38 g/mol
Exact Mass511.05
IUPAC Name[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COS(C)(=O)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C20H19Cl2N5O5S/c1-11-7-12(21)8-14(19(28)23-2)17(11)25-20(29)16-9-13(10-32-33(3,30)31)26-27(16)18-15(22)5-4-6-24-18/h4-9H,10H2,1-3H3,(H,23,28)(H,25,29)
InChIKeySZYXNUJWBGPUHI-UHFFFAOYSA-N
XLogP2.97
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate?
The IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate (CID 50905208) is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate.
What is the SMILES notation for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate?
The canonical SMILES for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COS(C)(=O)=O)nn1-c1ncccc1Cl.
What is the InChIKey of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate?
The InChIKey is SZYXNUJWBGPUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O5S/c1-11-7-12(21)8-14(19(28)23-2)17(11)25-20(29)16-9-13(10-32-33(3,30)31)26-27(16)18-15(22)5-4-6-24-18/h4-9H,10H2,1-3H3,(H,23,28)(H,25,29).
What are the key properties of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate?
[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate has a molecular weight of 512.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 50905208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).