tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate

C14H22FN3O3 — CID 134554101

IUPACtert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate
SMILESCc1nn(C)cc1C(=O)CC(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H22FN3O3/c1-9-11(8-18(5)17-9)12(19)6-10(15)7-16-13(20)21-14(2,3)4/h8,10H,6-7H2,1-5H3,(H,16,20)
InChIKeyFSXUOIUXURWOJL-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate

tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate (PubChem CID 134554101) has the molecular formula C14H22FN3O3 and a molecular weight of 299.35 g/mol. Its IUPAC name is tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate
PubChem CID134554101
Molecular FormulaC14H22FN3O3
Molecular Weight299.35 g/mol
Exact Mass299.16
IUPAC Nametert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate
SMILESCc1nn(C)cc1C(=O)CC(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H22FN3O3/c1-9-11(8-18(5)17-9)12(19)6-10(15)7-16-13(20)21-14(2,3)4/h8,10H,6-7H2,1-5H3,(H,16,20)
InChIKeyFSXUOIUXURWOJL-UHFFFAOYSA-N
XLogP2.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 90105500
CID 90105500
CID 42669806
CID 42669806
CID 86628156
CID 86628156
CID 134205474
CID 134205474
CID 134205479
CID 134205479
CID 134540653
CID 134540653
CID 149197913
CID 149197913
CID 154637368
CID 154637368
CID 154637430
CID 154637430
CID 154637530
CID 154637530
CID 154983825
CID 154983825
CID 156360377
CID 156360377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate (CID 134554101) is tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate is Cc1nn(C)cc1C(=O)CC(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate?
The InChIKey is FSXUOIUXURWOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O3/c1-9-11(8-18(5)17-9)12(19)6-10(15)7-16-13(20)21-14(2,3)4/h8,10H,6-7H2,1-5H3,(H,16,20).
What are the key properties of tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate?
tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate has a molecular weight of 299.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1,3-dimethylpyrazol-4-yl)-2-fluoro-4-oxobutyl]carbamate is sourced from PubChem (CID 134554101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).