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

C21H20ClN5O4 — CID 50908448

IUPAC[1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate
SMILESCNC(=O)c1cccc(C)c1NC(=O)c1cc(COC(C)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C21H20ClN5O4/c1-12-6-4-7-15(20(29)23-3)18(12)25-21(30)17-10-14(11-31-13(2)28)26-27(17)19-16(22)8-5-9-24-19/h4-10H,11H2,1-3H3,(H,23,29)(H,25,30)
InChIKeyFAJMNTKDVPJKQV-UHFFFAOYSA-N
MW441.88 g/mol
LogP2.90
Rot. Bonds6

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

[1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate (PubChem CID 50908448) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate
PubChem CID50908448
Molecular FormulaC21H20ClN5O4
Molecular Weight441.88 g/mol
Exact Mass441.12
IUPAC Name[1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate
SMILESCNC(=O)c1cccc(C)c1NC(=O)c1cc(COC(C)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C21H20ClN5O4/c1-12-6-4-7-15(20(29)23-3)18(12)25-21(30)17-10-14(11-31-13(2)28)26-27(17)19-16(22)8-5-9-24-19/h4-10H,11H2,1-3H3,(H,23,29)(H,25,30)
InChIKeyFAJMNTKDVPJKQV-UHFFFAOYSA-N
XLogP2.90
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
The IUPAC name of [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate (CID 50908448) is [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate.
What is the SMILES notation for [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
The canonical SMILES for [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate is CNC(=O)c1cccc(C)c1NC(=O)c1cc(COC(C)=O)nn1-c1ncccc1Cl.
What is the InChIKey of [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
The InChIKey is FAJMNTKDVPJKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c1-12-6-4-7-15(20(29)23-3)18(12)25-21(30)17-10-14(11-31-13(2)28)26-27(17)19-16(22)8-5-9-24-19/h4-10H,11H2,1-3H3,(H,23,29)(H,25,30).
What are the key properties of [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
[1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate has a molecular weight of 441.88 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate is sourced from PubChem (CID 50908448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).