2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate

C14H16N6O3 — CID 3788449

IUPAC2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate
SMILESCOCCOC(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C14H16N6O3/c1-22-6-7-23-14(21)16-11-8-15-19(9-11)10-20-13-5-3-2-4-12(13)17-18-20/h2-5,8-9H,6-7,10H2,1H3,(H,16,21)
InChIKeyCIOZQNWYGUFXHG-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.33
Rot. Bonds6

About 2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate

2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate (PubChem CID 3788449) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate
PubChem CID3788449
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate
SMILESCOCCOC(=O)Nc1cnn(Cn2nnc3ccccc32)c1
InChIInChI=1S/C14H16N6O3/c1-22-6-7-23-14(21)16-11-8-15-19(9-11)10-20-13-5-3-2-4-12(13)17-18-20/h2-5,8-9H,6-7,10H2,1H3,(H,16,21)
InChIKeyCIOZQNWYGUFXHG-UHFFFAOYSA-N
XLogP1.33
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate (CID 3788449) is 2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate is COCCOC(=O)Nc1cnn(Cn2nnc3ccccc32)c1.
What is the InChIKey of 2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate?
The InChIKey is CIOZQNWYGUFXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c1-22-6-7-23-14(21)16-11-8-15-19(9-11)10-20-13-5-3-2-4-12(13)17-18-20/h2-5,8-9H,6-7,10H2,1H3,(H,16,21).
What are the key properties of 2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate?
2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate has a molecular weight of 316.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 3788449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).