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

C21H15F2N5O4 — CID 138695249

IUPACmethyl 4-[3-(difluoromethyl)-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(F)F)n2)cc1
InChIInChI=1S/C21H15F2N5O4/c1-31-21(30)13-2-4-14(5-3-13)28-10-15(17(27-28)18(22)23)25-19(29)16-11-32-20(26-16)12-6-8-24-9-7-12/h2-11,18H,1H3,(H,25,29)
InChIKeyAPGFNJVHMDWUKQ-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.90
Rot. Bonds6

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

methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate (PubChem CID 138695249) has the molecular formula C21H15F2N5O4 and a molecular weight of 439.38 g/mol. Its IUPAC name is methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate
PubChem CID138695249
Molecular FormulaC21H15F2N5O4
Molecular Weight439.38 g/mol
Exact Mass439.11
IUPAC Namemethyl 4-[3-(difluoromethyl)-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(F)F)n2)cc1
InChIInChI=1S/C21H15F2N5O4/c1-31-21(30)13-2-4-14(5-3-13)28-10-15(17(27-28)18(22)23)25-19(29)16-11-32-20(26-16)12-6-8-24-9-7-12/h2-11,18H,1H3,(H,25,29)
InChIKeyAPGFNJVHMDWUKQ-UHFFFAOYSA-N
XLogP3.90
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[1-(4-aminophenyl)-3-(difluoromethyl)pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
CID 169214828
methyl 4-[3-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate
CID 138694971
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 138727770
propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate
CID 138694601
N-[1-[4-(3-aminoprop-1-ynyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
CID 146599604
N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
CID 138728677
N-(1,3-dimethylpyrazol-4-yl)-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
CID 155582638
methyl 4-[5-carbamoyl-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]-1H-pyrazol-3-yl]benzoate
CID 176583607
tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate
CID 138694870
methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate
CID 162464944
methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate
CID 146599271
N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 146599170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate (CID 138695249) is methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(difluoromethyl)-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(F)F)n2)cc1.
What is the InChIKey of methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate?
The InChIKey is APGFNJVHMDWUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O4/c1-31-21(30)13-2-4-14(5-3-13)28-10-15(17(27-28)18(22)23)25-19(29)16-11-32-20(26-16)12-6-8-24-9-7-12/h2-11,18H,1H3,(H,25,29).
What are the key properties of methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate?
methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate has a molecular weight of 439.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 138695249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).