methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate

C21H16N6O5 — CID 176583607

IUPACmethyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c(C(N)=O)c2NC(=O)c2coc(-c3ccncc3)n2)cc1
InChIInChI=1S/C21H16N6O5/c1-31-21(30)13-4-2-11(3-5-13)15-16(17(18(22)28)27-26-15)25-19(29)14-10-32-20(24-14)12-6-8-23-9-7-12/h2-10H,1H3,(H2,22,28)(H,25,29)(H,26,27)
InChIKeyUDBLUPCUSCWGGY-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.26
Rot. Bonds6

About methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate

methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate (PubChem CID 176583607) has the molecular formula C21H16N6O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate
PubChem CID176583607
Molecular FormulaC21H16N6O5
Molecular Weight432.40 g/mol
Exact Mass432.12
IUPAC Namemethyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c(C(N)=O)c2NC(=O)c2coc(-c3ccncc3)n2)cc1
InChIInChI=1S/C21H16N6O5/c1-31-21(30)13-4-2-11(3-5-13)15-16(17(18(22)28)27-26-15)25-19(29)14-10-32-20(24-14)12-6-8-23-9-7-12/h2-10H,1H3,(H2,22,28)(H,25,29)(H,26,27)
InChIKeyUDBLUPCUSCWGGY-UHFFFAOYSA-N
XLogP2.26
TPSA166.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate with MolForge

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Related Compounds

methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate
CID 138694971
methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate
CID 138695249
methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate
CID 58119372
N-(1,3-dimethylpyrazol-4-yl)-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
CID 155582638
methyl 4-[4-(5-chlorothiophen-2-yl)-1,3-oxazol-2-yl]benzoate
CID 18613894
N-(4-carbamoylphenyl)-2-(3,4-dichlorophenyl)-1,3-oxazole-4-carboxamide
CID 84552776
methyl 2-[2-[[2-(4-acetamidophenyl)-1,3-oxazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 169151278
methyl 4-([1,3]oxazolo[4,5-c]pyridin-2-yl)benzoate
CID 66864810
methyl 4-[[3-(4-fluorophenyl)-1H-indazol-5-yl]carbamoyl]benzoate
CID 22479901
methyl 4-(pyridine-4-carbonylamino)benzoate;hydrochloride
CID 110756565
N-[4-(pyridin-4-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 84553376
2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide
CID 174100698

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate (CID 176583607) is methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate is COC(=O)c1ccc(-c2n[nH]c(C(N)=O)c2NC(=O)c2coc(-c3ccncc3)n2)cc1.
What is the InChIKey of methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate?
The InChIKey is UDBLUPCUSCWGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O5/c1-31-21(30)13-4-2-11(3-5-13)15-16(17(18(22)28)27-26-15)25-19(29)14-10-32-20(24-14)12-6-8-23-9-7-12/h2-10H,1H3,(H2,22,28)(H,25,29)(H,26,27).
What are the key properties of methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate?
methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate has a molecular weight of 432.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate is sourced from PubChem (CID 176583607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).