3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol

C13H13F3N4O4 — CID 171084735

IUPAC3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol
SMILESCc1c([N+](=O)[O-])c(OCCCO)nn1-c1cccnc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O4/c1-8-10(20(22)23)12(24-7-3-6-21)18-19(8)9-4-2-5-17-11(9)13(14,15)16/h2,4-5,21H,3,6-7H2,1H3
InChIKeyZXJWLPZLTOSZAG-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.26
Rot. Bonds6

About 3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol

3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol (PubChem CID 171084735) has the molecular formula C13H13F3N4O4 and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol
PubChem CID171084735
Molecular FormulaC13H13F3N4O4
Molecular Weight346.27 g/mol
Exact Mass346.09
IUPAC Name3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol
SMILESCc1c([N+](=O)[O-])c(OCCCO)nn1-c1cccnc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O4/c1-8-10(20(22)23)12(24-7-3-6-21)18-19(8)9-4-2-5-17-11(9)13(14,15)16/h2,4-5,21H,3,6-7H2,1H3
InChIKeyZXJWLPZLTOSZAG-UHFFFAOYSA-N
XLogP2.26
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol?
The IUPAC name of 3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol (CID 171084735) is 3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol?
The canonical SMILES for 3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol is Cc1c([N+](=O)[O-])c(OCCCO)nn1-c1cccnc1C(F)(F)F.
What is the InChIKey of 3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol?
The InChIKey is ZXJWLPZLTOSZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O4/c1-8-10(20(22)23)12(24-7-3-6-21)18-19(8)9-4-2-5-17-11(9)13(14,15)16/h2,4-5,21H,3,6-7H2,1H3.
What are the key properties of 3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol?
3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol has a molecular weight of 346.27 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-nitro-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol is sourced from PubChem (CID 171084735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).