tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate

C14H24N6O2 — CID 102795954

IUPACtert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate
SMILESCC(C)n1nc(NCCNC(=O)OC(C)(C)C)c(C#N)c1N
InChIInChI=1S/C14H24N6O2/c1-9(2)20-11(16)10(8-15)12(19-20)17-6-7-18-13(21)22-14(3,4)5/h9H,6-7,16H2,1-5H3,(H,17,19)(H,18,21)
InChIKeyDTJSOZOMJSXFLK-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.85
Rot. Bonds5

About tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate (PubChem CID 102795954) has the molecular formula C14H24N6O2 and a molecular weight of 308.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate
PubChem CID102795954
Molecular FormulaC14H24N6O2
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Nametert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate
SMILESCC(C)n1nc(NCCNC(=O)OC(C)(C)C)c(C#N)c1N
InChIInChI=1S/C14H24N6O2/c1-9(2)20-11(16)10(8-15)12(19-20)17-6-7-18-13(21)22-14(3,4)5/h9H,6-7,16H2,1-5H3,(H,17,19)(H,18,21)
InChIKeyDTJSOZOMJSXFLK-UHFFFAOYSA-N
XLogP1.85
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethyl]carbamate
CID 103756562
tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517926
5-amino-1-(1-cyclopropylethyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile
CID 102796212
tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate
CID 107803681
tert-butyl N-[3-[(5-amino-3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517940
tert-butyl N-[2-(sulfamoylamino)ethyl]carbamate
CID 86657941
tert-butyl N-[3-[(3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 115611765
tert-butyl N-[2-(4-aminopyrazol-1-yl)propyl]carbamate
CID 84728085
tert-butyl N-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethyl]carbamate
CID 103917430
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate (CID 102795954) is tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate is CC(C)n1nc(NCCNC(=O)OC(C)(C)C)c(C#N)c1N.
What is the InChIKey of tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate?
The InChIKey is DTJSOZOMJSXFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2/c1-9(2)20-11(16)10(8-15)12(19-20)17-6-7-18-13(21)22-14(3,4)5/h9H,6-7,16H2,1-5H3,(H,17,19)(H,18,21).
What are the key properties of tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate has a molecular weight of 308.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate is sourced from PubChem (CID 102795954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).