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

C20H27N3O4 — CID 118048152

IUPACethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)nn1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O4/c1-5-26-18(24)17-14-16(13-15-9-7-6-8-10-15)22-23(17)12-11-21-19(25)27-20(2,3)4/h6-10,14H,5,11-13H2,1-4H3,(H,21,25)
InChIKeyWDYSOVYLOMZQOE-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.18
Rot. Bonds7

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

ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate (PubChem CID 118048152) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
PubChem CID118048152
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)nn1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O4/c1-5-26-18(24)17-14-16(13-15-9-7-6-8-10-15)22-23(17)12-11-21-19(25)27-20(2,3)4/h6-10,14H,5,11-13H2,1-4H3,(H,21,25)
InChIKeyWDYSOVYLOMZQOE-UHFFFAOYSA-N
XLogP3.18
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616214
ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616215
ethyl 6,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 170610188
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate
CID 162349443
tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate
CID 138461102
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 166018740
ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
CID 68937944
ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 90036901
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indazol-3-yl] acetate
CID 174665759

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate (CID 118048152) is ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)nn1CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate?
The InChIKey is WDYSOVYLOMZQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-26-18(24)17-14-16(13-15-9-7-6-8-10-15)22-23(17)12-11-21-19(25)27-20(2,3)4/h6-10,14H,5,11-13H2,1-4H3,(H,21,25).
What are the key properties of ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate?
ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 118048152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).