[1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol

C12H11ClF3N3O3 — CID 90970895

IUPAC[1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol
SMILESCCc1c(C(F)(F)F)nn(-c2ncccc2Cl)c1C(O)OO
InChIInChI=1S/C12H11ClF3N3O3/c1-2-6-8(11(20)22-21)19(18-9(6)12(14,15)16)10-7(13)4-3-5-17-10/h3-5,11,20-21H,2H2,1H3
InChIKeyPZVFHFCHYXTVPK-UHFFFAOYSA-N
MW337.69 g/mol
LogP2.98
Rot. Bonds4

About [1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol

[1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol (PubChem CID 90970895) has the molecular formula C12H11ClF3N3O3 and a molecular weight of 337.69 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol.

Molecular Properties

Compound Name[1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol
PubChem CID90970895
Molecular FormulaC12H11ClF3N3O3
Molecular Weight337.69 g/mol
Exact Mass337.04
IUPAC Name[1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol
SMILESCCc1c(C(F)(F)F)nn(-c2ncccc2Cl)c1C(O)OO
InChIInChI=1S/C12H11ClF3N3O3/c1-2-6-8(11(20)22-21)19(18-9(6)12(14,15)16)10-7(13)4-3-5-17-10/h3-5,11,20-21H,2H2,1H3
InChIKeyPZVFHFCHYXTVPK-UHFFFAOYSA-N
XLogP2.98
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.69
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol?
The IUPAC name of [1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol (CID 90970895) is [1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol.
What is the SMILES notation for [1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol?
The canonical SMILES for [1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol is CCc1c(C(F)(F)F)nn(-c2ncccc2Cl)c1C(O)OO.
What is the InChIKey of [1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol?
The InChIKey is PZVFHFCHYXTVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O3/c1-2-6-8(11(20)22-21)19(18-9(6)12(14,15)16)10-7(13)4-3-5-17-10/h3-5,11,20-21H,2H2,1H3.
What are the key properties of [1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol?
[1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol has a molecular weight of 337.69 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-pyridinyl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-hydroperoxymethanol is sourced from PubChem (CID 90970895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).