tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate

C17H23N3O3 — CID 134499343

IUPACtert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1ncc(-c2ccccc2)c1CO
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)18-9-10-20-15(12-21)14(11-19-20)13-7-5-4-6-8-13/h4-8,11,21H,9-10,12H2,1-3H3,(H,18,22)
InChIKeyXMECOHMBIZWVJE-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate (PubChem CID 134499343) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate
PubChem CID134499343
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1ncc(-c2ccccc2)c1CO
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)18-9-10-20-15(12-21)14(11-19-20)13-7-5-4-6-8-13/h4-8,11,21H,9-10,12H2,1-3H3,(H,18,22)
InChIKeyXMECOHMBIZWVJE-UHFFFAOYSA-N
XLogP2.57
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(2-phenylanilino)propyl]carbamate
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tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate
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tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
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tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate
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[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indazol-3-yl] acetate
CID 174665759
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate
CID 91654872
tert-butyl N-(2-phenylethyl)carbamate;ethane
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tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate
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N-[1-(2-fluoroethyl)-4-phenylpyrazol-5-yl]-3,3-dimethylbutanamide
CID 169169627
ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
CID 118048152
tert-butyl N-[2-oxo-2-[[6-(2-phenylphenoxy)-2-pyridinyl]amino]ethyl]carbamate
CID 146265063

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate (CID 134499343) is tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1ncc(-c2ccccc2)c1CO.
What is the InChIKey of tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate?
The InChIKey is XMECOHMBIZWVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)18-9-10-20-15(12-21)14(11-19-20)13-7-5-4-6-8-13/h4-8,11,21H,9-10,12H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 134499343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).