ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate

C20H27N3O5 — CID 162349443

IUPACethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)OC(C)(C)C)n(CCOCc2ccccc2)n1
InChIInChI=1S/C20H27N3O5/c1-5-27-18(24)16-13-17(21-19(25)28-20(2,3)4)23(22-16)11-12-26-14-15-9-7-6-8-10-15/h6-10,13H,5,11-12,14H2,1-4H3,(H,21,25)
InChIKeyJRTJGBFZDVHSIG-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.62
Rot. Bonds8

About ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate

ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate (PubChem CID 162349443) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate
PubChem CID162349443
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nameethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)OC(C)(C)C)n(CCOCc2ccccc2)n1
InChIInChI=1S/C20H27N3O5/c1-5-27-18(24)16-13-17(21-19(25)28-20(2,3)4)23(22-16)11-12-26-14-15-9-7-6-8-10-15/h6-10,13H,5,11-12,14H2,1-4H3,(H,21,25)
InChIKeyJRTJGBFZDVHSIG-UHFFFAOYSA-N
XLogP3.62
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
CID 118048152
ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616214
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-3-carboxylate
CID 71144248
ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616215
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
ethyl 3-benzyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]imidazole-4-carboxylate
CID 59517463
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 19349079
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate (CID 162349443) is ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(NC(=O)OC(C)(C)C)n(CCOCc2ccccc2)n1.
What is the InChIKey of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate?
The InChIKey is JRTJGBFZDVHSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-5-27-18(24)16-13-17(21-19(25)28-20(2,3)4)23(22-16)11-12-26-14-15-9-7-6-8-10-15/h6-10,13H,5,11-12,14H2,1-4H3,(H,21,25).
What are the key properties of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate?
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 162349443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).