methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate

C18H23N3O4 — CID 91654872

IUPACmethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)19-11-10-15-14(16(22)24-4)12-20-21(15)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,23)
InChIKeyWTHIKUCEOWKTAM-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.73
Rot. Bonds5

About methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate

methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 91654872) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate
PubChem CID91654872
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)19-11-10-15-14(16(22)24-4)12-20-21(15)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,23)
InChIKeyWTHIKUCEOWKTAM-UHFFFAOYSA-N
XLogP2.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
methyl 4,5-dimethoxy-2-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoate
CID 2811265
3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid
CID 11759302
tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55866016
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179
tert-butyl N-[2-(4-methyl-1-phenylbenzimidazol-2-yl)ethyl]carbamate
CID 123773332
N-[2-(3-methoxyphenyl)ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide
CID 91554312
tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 150162213
tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate
CID 134499343
methyl 2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 103879996
dimethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-3,4-dicarboxylate
CID 177199180

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate (CID 91654872) is methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is WTHIKUCEOWKTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)19-11-10-15-14(16(22)24-4)12-20-21(15)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,23).
What are the key properties of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate?
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 91654872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).