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

C21H16N6O5 — CID 138694971

IUPACmethyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccncc4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C21H16N6O5/c1-31-21(30)13-2-4-14(5-3-13)27-10-15(17(26-27)18(22)28)24-19(29)16-11-32-20(25-16)12-6-8-23-9-7-12/h2-11H,1H3,(H2,22,28)(H,24,29)
InChIKeyLKLICEOILSQXPS-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.06
Rot. Bonds6

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

methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate (PubChem CID 138694971) has the molecular formula C21H16N6O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate
PubChem CID138694971
Molecular FormulaC21H16N6O5
Molecular Weight432.40 g/mol
Exact Mass432.12
IUPAC Namemethyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccncc4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C21H16N6O5/c1-31-21(30)13-2-4-14(5-3-13)27-10-15(17(26-27)18(22)28)24-19(29)16-11-32-20(25-16)12-6-8-23-9-7-12/h2-11H,1H3,(H2,22,28)(H,24,29)
InChIKeyLKLICEOILSQXPS-UHFFFAOYSA-N
XLogP2.06
TPSA155.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate
CID 138695249
4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
CID 138727856
N-[1-(4-aminophenyl)-3-(difluoromethyl)pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
CID 169214828
methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate
CID 176583607
4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
CID 138694874
N-(1,3-dimethylpyrazol-4-yl)-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
CID 155582638
tert-butyl N-[[1-[4-[4-[[3-carbamoyl-1-[4-[5-hydroxypentyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]cyclopropyl]methyl]carbamate
CID 156689944
methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate
CID 160976953
N-[3-carbamoyl-1-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]propylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
CID 170095261
N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
CID 52913876
N-[3-carbamoyl-1-(6-piperazin-1-yl-3-pyridinyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
CID 175973091
N-[3-carbamoyl-1-(6-piperazin-1-yl-3-pyridinyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 175973090

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate (CID 138694971) is methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccncc4)n3)c(C(N)=O)n2)cc1.
What is the InChIKey of methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate?
The InChIKey is LKLICEOILSQXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O5/c1-31-21(30)13-2-4-14(5-3-13)27-10-15(17(26-27)18(22)28)24-19(29)16-11-32-20(25-16)12-6-8-23-9-7-12/h2-11H,1H3,(H2,22,28)(H,24,29).
What are the key properties of methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate?
methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate has a molecular weight of 432.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 138694971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).