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

C23H24ClN5O4 — CID 50905207

IUPAC[1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate
SMILESCCCNC(=O)c1cccc(C)c1NC(=O)c1cc(COC(C)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C23H24ClN5O4/c1-4-10-26-22(31)17-8-5-7-14(2)20(17)27-23(32)19-12-16(13-33-15(3)30)28-29(19)21-18(24)9-6-11-25-21/h5-9,11-12H,4,10,13H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyQHUPYLIGGSIQRJ-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.68
Rot. Bonds8

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

[1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate (PubChem CID 50905207) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate
PubChem CID50905207
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name[1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate
SMILESCCCNC(=O)c1cccc(C)c1NC(=O)c1cc(COC(C)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C23H24ClN5O4/c1-4-10-26-22(31)17-8-5-7-14(2)20(17)27-23(32)19-12-16(13-33-15(3)30)28-29(19)21-18(24)9-6-11-25-21/h5-9,11-12H,4,10,13H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyQHUPYLIGGSIQRJ-UHFFFAOYSA-N
XLogP3.68
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.68
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-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
The IUPAC name of [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate (CID 50905207) is [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate.
What is the SMILES notation for [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
The canonical SMILES for [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate is CCCNC(=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-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
The InChIKey is QHUPYLIGGSIQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-4-10-26-22(31)17-8-5-7-14(2)20(17)27-23(32)19-12-16(13-33-15(3)30)28-29(19)21-18(24)9-6-11-25-21/h5-9,11-12H,4,10,13H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of [1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
[1-(3-chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate has a molecular weight of 469.93 g/mol, XLogP of 3.68, 8 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-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate is sourced from PubChem (CID 50905207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).