3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol

C14H16F2N4O4 — CID 171084790

IUPAC3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol
SMILESCc1c([N+](=O)[O-])c(OCCCO)nn1-c1cccnc1C(C)(F)F
InChIInChI=1S/C14H16F2N4O4/c1-9-11(20(22)23)13(24-8-4-7-21)18-19(9)10-5-3-6-17-12(10)14(2,15)16/h3,5-6,21H,4,7-8H2,1-2H3
InChIKeyGERRJISVKKBMNF-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.36
Rot. Bonds7

About 3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol

3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol (PubChem CID 171084790) has the molecular formula C14H16F2N4O4 and a molecular weight of 342.30 g/mol. Its IUPAC name is 3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol
PubChem CID171084790
Molecular FormulaC14H16F2N4O4
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol
SMILESCc1c([N+](=O)[O-])c(OCCCO)nn1-c1cccnc1C(C)(F)F
InChIInChI=1S/C14H16F2N4O4/c1-9-11(20(22)23)13(24-8-4-7-21)18-19(9)10-5-3-6-17-12(10)14(2,15)16/h3,5-6,21H,4,7-8H2,1-2H3
InChIKeyGERRJISVKKBMNF-UHFFFAOYSA-N
XLogP2.36
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.36
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-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
The IUPAC name of 3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol (CID 171084790) is 3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
The canonical SMILES for 3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol is Cc1c([N+](=O)[O-])c(OCCCO)nn1-c1cccnc1C(C)(F)F.
What is the InChIKey of 3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
The InChIKey is GERRJISVKKBMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O4/c1-9-11(20(22)23)13(24-8-4-7-21)18-19(9)10-5-3-6-17-12(10)14(2,15)16/h3,5-6,21H,4,7-8H2,1-2H3.
What are the key properties of 3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol has a molecular weight of 342.30 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol is sourced from PubChem (CID 171084790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).