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

C19H24F2N4O2 — CID 135185553

IUPACtert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cccc(-c2c(N)cnn2C(F)F)c1
InChIInChI=1S/C19H24F2N4O2/c1-5-7-15(24-18(26)27-19(2,3)4)12-8-6-9-13(10-12)16-14(22)11-23-25(16)17(20)21/h5-6,8-11,15,17H,1,7,22H2,2-4H3,(H,24,26)
InChIKeyBOLWWBNBTKHTAJ-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.67
Rot. Bonds6

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

tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate (PubChem CID 135185553) has the molecular formula C19H24F2N4O2 and a molecular weight of 378.42 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate
PubChem CID135185553
Molecular FormulaC19H24F2N4O2
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC Nametert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cccc(-c2c(N)cnn2C(F)F)c1
InChIInChI=1S/C19H24F2N4O2/c1-5-7-15(24-18(26)27-19(2,3)4)12-8-6-9-13(10-12)16-14(22)11-23-25(16)17(20)21/h5-6,8-11,15,17H,1,7,22H2,2-4H3,(H,24,26)
InChIKeyBOLWWBNBTKHTAJ-UHFFFAOYSA-N
XLogP4.67
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate (CID 135185553) is tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate is C=CCC(NC(=O)OC(C)(C)C)c1cccc(-c2c(N)cnn2C(F)F)c1.
What is the InChIKey of tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate?
The InChIKey is BOLWWBNBTKHTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O2/c1-5-7-15(24-18(26)27-19(2,3)4)12-8-6-9-13(10-12)16-14(22)11-23-25(16)17(20)21/h5-6,8-11,15,17H,1,7,22H2,2-4H3,(H,24,26).
What are the key properties of tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate?
tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate has a molecular weight of 378.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 135185553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).