tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate

C16H28F2N4O2 — CID 126838024

IUPACtert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate
SMILESCc1c(CC(CNCC(F)F)CNC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C16H28F2N4O2/c1-11-13(9-21-22(11)5)6-12(7-19-10-14(17)18)8-20-15(23)24-16(2,3)4/h9,12,14,19H,6-8,10H2,1-5H3,(H,20,23)
InChIKeyRQHRAOSGTZVNJT-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.27
Rot. Bonds8

About tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate

tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate (PubChem CID 126838024) has the molecular formula C16H28F2N4O2 and a molecular weight of 346.42 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate
PubChem CID126838024
Molecular FormulaC16H28F2N4O2
Molecular Weight346.42 g/mol
Exact Mass346.22
IUPAC Nametert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate
SMILESCc1c(CC(CNCC(F)F)CNC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C16H28F2N4O2/c1-11-13(9-21-22(11)5)6-12(7-19-10-14(17)18)8-20-15(23)24-16(2,3)4/h9,12,14,19H,6-8,10H2,1-5H3,(H,20,23)
InChIKeyRQHRAOSGTZVNJT-UHFFFAOYSA-N
XLogP2.27
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate (CID 126838024) is tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate is Cc1c(CC(CNCC(F)F)CNC(=O)OC(C)(C)C)cnn1C.
What is the InChIKey of tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate?
The InChIKey is RQHRAOSGTZVNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N4O2/c1-11-13(9-21-22(11)5)6-12(7-19-10-14(17)18)8-20-15(23)24-16(2,3)4/h9,12,14,19H,6-8,10H2,1-5H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate?
tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate has a molecular weight of 346.42 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,2-difluoroethylamino)methyl]-3-(1,5-dimethylpyrazol-4-yl)propyl]carbamate is sourced from PubChem (CID 126838024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).