tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate

C13H20N4O4 — CID 171884353

IUPACtert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cn[nH]c1C#N
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)15-5-4-10(18)11(19)8-7-16-17-9(8)6-14/h7,10-11,18-19H,4-5H2,1-3H3,(H,15,20)(H,16,17)
InChIKeyORXURBVJDBLWCC-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.59
Rot. Bonds5

About tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884353) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884353
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Nametert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cn[nH]c1C#N
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)15-5-4-10(18)11(19)8-7-16-17-9(8)6-14/h7,10-11,18-19H,4-5H2,1-3H3,(H,15,20)(H,16,17)
InChIKeyORXURBVJDBLWCC-UHFFFAOYSA-N
XLogP0.59
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171887937
tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885263
N-[3-(5-cyano-1H-pyrazol-4-yl)-2,3-dihydroxypropyl]acetamide
CID 170829570
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[4-(4-amino-2-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884824
tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884814
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid
CID 170831798
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885751
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
tert-butyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884316
tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate
CID 171884245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate (CID 171884353) is tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cn[nH]c1C#N.
What is the InChIKey of tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is ORXURBVJDBLWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)15-5-4-10(18)11(19)8-7-16-17-9(8)6-14/h7,10-11,18-19H,4-5H2,1-3H3,(H,15,20)(H,16,17).
What are the key properties of tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 296.33 g/mol, XLogP of 0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).