tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate

C23H25N3O5 — CID 102237853

IUPACtert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)c1cc(-c2ccc3c(c2)OCO3)n(-c2ccccc2)n1
InChIInChI=1S/C23H25N3O5/c1-23(2,3)31-22(28)24-18(13-27)17-12-19(26(25-17)16-7-5-4-6-8-16)15-9-10-20-21(11-15)30-14-29-20/h4-12,18,27H,13-14H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyVMKBFUQIYVHBPO-SFHVURJKSA-N
MW423.47 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate

tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate (PubChem CID 102237853) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate
PubChem CID102237853
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nametert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)c1cc(-c2ccc3c(c2)OCO3)n(-c2ccccc2)n1
InChIInChI=1S/C23H25N3O5/c1-23(2,3)31-22(28)24-18(13-27)17-12-19(26(25-17)16-7-5-4-6-8-16)15-9-10-20-21(11-15)30-14-29-20/h4-12,18,27H,13-14H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyVMKBFUQIYVHBPO-SFHVURJKSA-N
XLogP3.83
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate
CID 166447045
tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102237848
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzamide
CID 45273800
tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate
CID 167715077
tert-butyl N-(2-hydroxy-1-pyridin-2-ylethyl)carbamate
CID 10728628
3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid
CID 135017164
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
CID 141141743
tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate
CID 71287849
tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 118047684
tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate
CID 140542185
4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332851
(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22876405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate (CID 102237853) is tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)c1cc(-c2ccc3c(c2)OCO3)n(-c2ccccc2)n1.
What is the InChIKey of tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate?
The InChIKey is VMKBFUQIYVHBPO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2,3)31-22(28)24-18(13-27)17-12-19(26(25-17)16-7-5-4-6-8-16)15-9-10-20-21(11-15)30-14-29-20/h4-12,18,27H,13-14H2,1-3H3,(H,24,28)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate?
tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate has a molecular weight of 423.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 102237853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).