benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate

C13H14ClN3O2 — CID 1472904

IUPACbenzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate
SMILESCc1nn(C)c(Cl)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C13H14ClN3O2/c1-9-11(12(14)17(2)16-9)15-13(18)19-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyKZHDPZONCIXHEG-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.13
Rot. Bonds3

About benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate

benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate (PubChem CID 1472904) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate
PubChem CID1472904
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Namebenzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate
SMILESCc1nn(C)c(Cl)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C13H14ClN3O2/c1-9-11(12(14)17(2)16-9)15-13(18)19-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyKZHDPZONCIXHEG-UHFFFAOYSA-N
XLogP3.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate?
The IUPAC name of benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate (CID 1472904) is benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate.
What is the SMILES notation for benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate?
The canonical SMILES for benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate is Cc1nn(C)c(Cl)c1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate?
The InChIKey is KZHDPZONCIXHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-9-11(12(14)17(2)16-9)15-13(18)19-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate?
benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate has a molecular weight of 279.73 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate is sourced from PubChem (CID 1472904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).