tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate

C19H23N5O2 — CID 170491449

IUPACtert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(-n2ncc(C#N)c2N)cc1
InChIInChI=1S/C19H23N5O2/c1-19(2,3)26-18(25)22-11-5-4-6-14-7-9-16(10-8-14)24-17(21)15(12-20)13-23-24/h4,6-10,13H,5,11,21H2,1-3H3,(H,22,25)
InChIKeyZFMLOILQFZCQGO-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate

tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate (PubChem CID 170491449) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate
PubChem CID170491449
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Nametert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(-n2ncc(C#N)c2N)cc1
InChIInChI=1S/C19H23N5O2/c1-19(2,3)26-18(25)22-11-5-4-6-14-7-9-16(10-8-14)24-17(21)15(12-20)13-23-24/h4,6-10,13H,5,11,21H2,1-3H3,(H,22,25)
InChIKeyZFMLOILQFZCQGO-UHFFFAOYSA-N
XLogP3.25
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enyl]acetamide
CID 169466440
tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
CID 170490413
tert-butyl N-[4-(6-amino-5-cyano-3-pyridinyl)but-3-enyl]carbamate
CID 170490568
5-amino-1-[4-(3-aminoprop-1-enyl)phenyl]pyrazole-4-carbonitrile
CID 169464456
tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
CID 170490487
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491341
tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate
CID 170490103
propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 75416841
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate
CID 170490376
tert-butyl N-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170490429
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate (CID 170491449) is tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc(-n2ncc(C#N)c2N)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate?
The InChIKey is ZFMLOILQFZCQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-19(2,3)26-18(25)22-11-5-4-6-14-7-9-16(10-8-14)24-17(21)15(12-20)13-23-24/h4,6-10,13H,5,11,21H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate?
tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate has a molecular weight of 353.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170491449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).