benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate

C18H23N3O4 — CID 134840995

IUPACbenzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1[nH]ncc1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)19-10-9-15-14(11-20-21-15)16(22)24-12-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyCFWQFQDWRJGXEV-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.83
Rot. Bonds6

About benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate

benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate (PubChem CID 134840995) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate
PubChem CID134840995
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namebenzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1[nH]ncc1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)19-10-9-15-14(11-20-21-15)16(22)24-12-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyCFWQFQDWRJGXEV-UHFFFAOYSA-N
XLogP2.83
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylic acid
CID 154853419
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate
CID 135371210
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
CID 11234845
benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 139187674

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate (CID 134840995) is benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate is CC(C)(C)OC(=O)NCCc1[nH]ncc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate?
The InChIKey is CFWQFQDWRJGXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)19-10-9-15-14(11-20-21-15)16(22)24-12-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,19,23)(H,20,21).
What are the key properties of benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate?
benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 134840995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).