tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate

C17H23N3O2 — CID 146267007

IUPACtert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
SMILESCn1cc(-c2cccc(CCNC(=O)OC(C)(C)C)c2)cn1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)18-9-8-13-6-5-7-14(10-13)15-11-19-20(4)12-15/h5-7,10-12H,8-9H2,1-4H3,(H,18,21)
InChIKeyPBHWKQURZAIJIF-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.15
Rot. Bonds4

About tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate

tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate (PubChem CID 146267007) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
PubChem CID146267007
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
SMILESCn1cc(-c2cccc(CCNC(=O)OC(C)(C)C)c2)cn1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)18-9-8-13-6-5-7-14(10-13)15-11-19-20(4)12-15/h5-7,10-12H,8-9H2,1-4H3,(H,18,21)
InChIKeyPBHWKQURZAIJIF-UHFFFAOYSA-N
XLogP3.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[3-(1-methylpyrazol-4-yl)phenyl]ethanamine
CID 24963506
tert-butyl N-[2-[3-(3-carbamoylphenyl)phenyl]ethyl]carbamate
CID 59316412
tert-butyl N-[2-[3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 68603052
2-methyl-2-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-1-yl]propanoic acid
CID 171364727
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885251
tert-butyl N-[2-[3-[3-[(4S)-2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl]phenyl]phenyl]ethyl]carbamate
CID 89115760
methyl N-[3-(1-methylpyrazol-4-yl)phenyl]carbamate
CID 110477766
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
[3-(1-methylpyrazol-4-yl)phenyl]methanamine
CID 61033657
tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate
CID 59268479
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate (CID 146267007) is tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate is Cn1cc(-c2cccc(CCNC(=O)OC(C)(C)C)c2)cn1.
What is the InChIKey of tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate?
The InChIKey is PBHWKQURZAIJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)18-9-8-13-6-5-7-14(10-13)15-11-19-20(4)12-15/h5-7,10-12H,8-9H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 146267007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).