tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate

C17H23N3O3 — CID 110006016

IUPACtert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnn(Cc2ccc(CO)cc2)c1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)18-8-15-9-19-20(11-15)10-13-4-6-14(12-21)7-5-13/h4-7,9,11,21H,8,10,12H2,1-3H3,(H,18,22)
InChIKeyJHDWFBUTGNOEAW-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 110006016) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
PubChem CID110006016
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnn(Cc2ccc(CO)cc2)c1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)18-8-15-9-19-20(11-15)10-13-4-6-14(12-21)7-5-13/h4-7,9,11,21H,8,10,12H2,1-3H3,(H,18,22)
InChIKeyJHDWFBUTGNOEAW-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 146203555
tert-butyl N-[2-[(1-propylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 103740168
tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
CID 107241305
[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]methanol
CID 55109077
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid
CID 121207712
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-cyclopropyl-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
CID 107251850
tert-butyl N-[(6-tert-butylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546900
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
tert-butyl N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 143422700

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate (CID 110006016) is tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnn(Cc2ccc(CO)cc2)c1.
What is the InChIKey of tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate?
The InChIKey is JHDWFBUTGNOEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)18-8-15-9-19-20(11-15)10-13-4-6-14(12-21)7-5-13/h4-7,9,11,21H,8,10,12H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 110006016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).