tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate

C10H15BrN4O3 — CID 154980251

IUPACtert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1[nH]nc(C(N)=O)c1Br
InChIInChI=1S/C10H15BrN4O3/c1-10(2,3)18-9(17)13-4-5-6(11)7(8(12)16)15-14-5/h4H2,1-3H3,(H2,12,16)(H,13,17)(H,14,15)
InChIKeyUYRXBDRYHVMYJT-UHFFFAOYSA-N
MW319.16 g/mol
LogP1.30
Rot. Bonds3

About tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate

tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate (PubChem CID 154980251) has the molecular formula C10H15BrN4O3 and a molecular weight of 319.16 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate
PubChem CID154980251
Molecular FormulaC10H15BrN4O3
Molecular Weight319.16 g/mol
Exact Mass318.03
IUPAC Nametert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1[nH]nc(C(N)=O)c1Br
InChIInChI=1S/C10H15BrN4O3/c1-10(2,3)18-9(17)13-4-5-6(11)7(8(12)16)15-14-5/h4H2,1-3H3,(H2,12,16)(H,13,17)(H,14,15)
InChIKeyUYRXBDRYHVMYJT-UHFFFAOYSA-N
XLogP1.30
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate (CID 154980251) is tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1[nH]nc(C(N)=O)c1Br.
What is the InChIKey of tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate?
The InChIKey is UYRXBDRYHVMYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O3/c1-10(2,3)18-9(17)13-4-5-6(11)7(8(12)16)15-14-5/h4H2,1-3H3,(H2,12,16)(H,13,17)(H,14,15).
What are the key properties of tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate?
tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate has a molecular weight of 319.16 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate is sourced from PubChem (CID 154980251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).