2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate

C12H13ClN4O3 — CID 155436673

IUPAC2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate
SMILESNC(=O)OCCOc1ccnc(-n2cc(CCl)cn2)c1
InChIInChI=1S/C12H13ClN4O3/c13-6-9-7-16-17(8-9)11-5-10(1-2-15-11)19-3-4-20-12(14)18/h1-2,5,7-8H,3-4,6H2,(H2,14,18)
InChIKeyQYJOSCSSNPNJQC-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.48
Rot. Bonds6

About 2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate

2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate (PubChem CID 155436673) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate.

Molecular Properties

Compound Name2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate
PubChem CID155436673
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate
SMILESNC(=O)OCCOc1ccnc(-n2cc(CCl)cn2)c1
InChIInChI=1S/C12H13ClN4O3/c13-6-9-7-16-17(8-9)11-5-10(1-2-15-11)19-3-4-20-12(14)18/h1-2,5,7-8H,3-4,6H2,(H2,14,18)
InChIKeyQYJOSCSSNPNJQC-UHFFFAOYSA-N
XLogP1.48
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate?
The IUPAC name of 2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate (CID 155436673) is 2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate.
What is the SMILES notation for 2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate?
The canonical SMILES for 2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate is NC(=O)OCCOc1ccnc(-n2cc(CCl)cn2)c1.
What is the InChIKey of 2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate?
The InChIKey is QYJOSCSSNPNJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c13-6-9-7-16-17(8-9)11-5-10(1-2-15-11)19-3-4-20-12(14)18/h1-2,5,7-8H,3-4,6H2,(H2,14,18).
What are the key properties of 2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate?
2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate has a molecular weight of 296.71 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(chloromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]ethyl carbamate is sourced from PubChem (CID 155436673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).