ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate

C19H25FN4O4 — CID 157022657

IUPACethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate
SMILESCCOC(=O)c1cc(-n2nc(CNC(=O)OC(C)(C)C)cc2N)c(F)cc1C
InChIInChI=1S/C19H25FN4O4/c1-6-27-17(25)13-9-15(14(20)7-11(13)2)24-16(21)8-12(23-24)10-22-18(26)28-19(3,4)5/h7-9H,6,10,21H2,1-5H3,(H,22,26)
InChIKeyAWUOIXJILFOEFP-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.10
Rot. Bonds5

About ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate

ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate (PubChem CID 157022657) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate
PubChem CID157022657
Molecular FormulaC19H25FN4O4
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Nameethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate
SMILESCCOC(=O)c1cc(-n2nc(CNC(=O)OC(C)(C)C)cc2N)c(F)cc1C
InChIInChI=1S/C19H25FN4O4/c1-6-27-17(25)13-9-15(14(20)7-11(13)2)24-16(21)8-12(23-24)10-22-18(26)28-19(3,4)5/h7-9H,6,10,21H2,1-5H3,(H,22,26)
InChIKeyAWUOIXJILFOEFP-UHFFFAOYSA-N
XLogP3.10
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate with MolForge

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Related Compounds

ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2-oxazole-3-carboxylate
CID 10588096
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(1-ethylpyrazol-3-yl)methyl]carbamate
CID 163355422
ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate
CID 50742305
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate
CID 140529321
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
ethyl 5-(3-acetamido-5-oxo-1H-pyrazol-2-yl)-4-fluoro-2-methylbenzoate
CID 157022640
5-(3-amino-5-methylpyrazol-1-yl)-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 157022662
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69415422
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate
CID 103121222

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate?
The IUPAC name of ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate (CID 157022657) is ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate.
What is the SMILES notation for ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate?
The canonical SMILES for ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate is CCOC(=O)c1cc(-n2nc(CNC(=O)OC(C)(C)C)cc2N)c(F)cc1C.
What is the InChIKey of ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate?
The InChIKey is AWUOIXJILFOEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-6-27-17(25)13-9-15(14(20)7-11(13)2)24-16(21)8-12(23-24)10-22-18(26)28-19(3,4)5/h7-9H,6,10,21H2,1-5H3,(H,22,26).
What are the key properties of ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate?
ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate has a molecular weight of 392.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate is sourced from PubChem (CID 157022657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).