propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate

C14H16BrN3O2 — CID 10172126

IUPACpropan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
SMILESCC(C)OC(=O)Nc1cccc(-c2c(Br)cnn2C)c1
InChIInChI=1S/C14H16BrN3O2/c1-9(2)20-14(19)17-11-6-4-5-10(7-11)13-12(15)8-16-18(13)3/h4-9H,1-3H3,(H,17,19)
InChIKeyOJBPXOAUXDSGNE-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.81
Rot. Bonds3

About propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate

propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate (PubChem CID 10172126) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
PubChem CID10172126
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Namepropan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
SMILESCC(C)OC(=O)Nc1cccc(-c2c(Br)cnn2C)c1
InChIInChI=1S/C14H16BrN3O2/c1-9(2)20-14(19)17-11-6-4-5-10(7-11)13-12(15)8-16-18(13)3/h4-9H,1-3H3,(H,17,19)
InChIKeyOJBPXOAUXDSGNE-UHFFFAOYSA-N
XLogP3.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate (CID 10172126) is propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate is CC(C)OC(=O)Nc1cccc(-c2c(Br)cnn2C)c1.
What is the InChIKey of propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The InChIKey is OJBPXOAUXDSGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-9(2)20-14(19)17-11-6-4-5-10(7-11)13-12(15)8-16-18(13)3/h4-9H,1-3H3,(H,17,19).
What are the key properties of propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate has a molecular weight of 338.21 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate is sourced from PubChem (CID 10172126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).