methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate

C25H27N5O4 — CID 163398892

IUPACmethyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cc(-c3ccncc3)nn2C(C)C)=NO1
InChIInChI=1S/C25H27N5O4/c1-17(2)30-22(13-21(28-30)19-9-11-26-12-10-19)23(31)27-16-20-15-25(34-29-20,24(32)33-3)14-18-7-5-4-6-8-18/h4-13,17H,14-16H2,1-3H3,(H,27,31)
InChIKeyLUWICYVENMVPBA-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.19
Rot. Bonds8

About methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate

methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 163398892) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID163398892
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Namemethyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cc(-c3ccncc3)nn2C(C)C)=NO1
InChIInChI=1S/C25H27N5O4/c1-17(2)30-22(13-21(28-30)19-9-11-26-12-10-19)23(31)27-16-20-15-25(34-29-20,24(32)33-3)14-18-7-5-4-6-8-18/h4-13,17H,14-16H2,1-3H3,(H,27,31)
InChIKeyLUWICYVENMVPBA-UHFFFAOYSA-N
XLogP3.19
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate (CID 163398892) is methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cc(-c3ccncc3)nn2C(C)C)=NO1.
What is the InChIKey of methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is LUWICYVENMVPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-17(2)30-22(13-21(28-30)19-9-11-26-12-10-19)23(31)27-16-20-15-25(34-29-20,24(32)33-3)14-18-7-5-4-6-8-18/h4-13,17H,14-16H2,1-3H3,(H,27,31).
What are the key properties of methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate?
methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163398892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).