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

C14H14BrN3O2 — CID 10172105

IUPACprop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
SMILESC=C(C)OC(=O)Nc1cccc(-c2c(Br)cnn2C)c1
InChIInChI=1S/C14H14BrN3O2/c1-9(2)20-14(19)17-11-6-4-5-10(7-11)13-12(15)8-16-18(13)3/h4-8H,1H2,2-3H3,(H,17,19)
InChIKeyMUKOSXDGTYQRLP-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.93
Rot. Bonds3

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

prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate (PubChem CID 10172105) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
PubChem CID10172105
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Nameprop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
SMILESC=C(C)OC(=O)Nc1cccc(-c2c(Br)cnn2C)c1
InChIInChI=1S/C14H14BrN3O2/c1-9(2)20-14(19)17-11-6-4-5-10(7-11)13-12(15)8-16-18(13)3/h4-8H,1H2,2-3H3,(H,17,19)
InChIKeyMUKOSXDGTYQRLP-UHFFFAOYSA-N
XLogP3.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate (CID 10172105) is prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate is C=C(C)OC(=O)Nc1cccc(-c2c(Br)cnn2C)c1.
What is the InChIKey of prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The InChIKey is MUKOSXDGTYQRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-9(2)20-14(19)17-11-6-4-5-10(7-11)13-12(15)8-16-18(13)3/h4-8H,1H2,2-3H3,(H,17,19).
What are the key properties of prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate has a molecular weight of 336.19 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate is sourced from PubChem (CID 10172105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).