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

C16H19BrN6O2 — CID 167059009

IUPACtert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate
SMILESCC(C)n1nc(-c2ncc(Br)cn2)c(C#N)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19BrN6O2/c1-9(2)23-14(21-15(24)25-16(3,4)5)11(6-18)12(22-23)13-19-7-10(17)8-20-13/h7-9H,1-5H3,(H,21,24)
InChIKeyBKKSXWFEIDPTFZ-UHFFFAOYSA-N
MW407.27 g/mol
LogP3.90
Rot. Bonds3

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

tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate (PubChem CID 167059009) has the molecular formula C16H19BrN6O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate
PubChem CID167059009
Molecular FormulaC16H19BrN6O2
Molecular Weight407.27 g/mol
Exact Mass406.08
IUPAC Nametert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate
SMILESCC(C)n1nc(-c2ncc(Br)cn2)c(C#N)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19BrN6O2/c1-9(2)23-14(21-15(24)25-16(3,4)5)11(6-18)12(22-23)13-19-7-10(17)8-20-13/h7-9H,1-5H3,(H,21,24)
InChIKeyBKKSXWFEIDPTFZ-UHFFFAOYSA-N
XLogP3.90
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate (CID 167059009) is tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate is CC(C)n1nc(-c2ncc(Br)cn2)c(C#N)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate?
The InChIKey is BKKSXWFEIDPTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6O2/c1-9(2)23-14(21-15(24)25-16(3,4)5)11(6-18)12(22-23)13-19-7-10(17)8-20-13/h7-9H,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate?
tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate has a molecular weight of 407.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-bromopyrimidin-2-yl)-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate is sourced from PubChem (CID 167059009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).