1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol

C13H14FN3O4 — CID 110017832

IUPAC1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1cccc(OCC(O)Cn2cc([N+](=O)[O-])cn2)c1F
InChIInChI=1S/C13H14FN3O4/c1-9-3-2-4-12(13(9)14)21-8-11(18)7-16-6-10(5-15-16)17(19)20/h2-6,11,18H,7-8H2,1H3
InChIKeyJPZXDNAQHTTYDV-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.68
Rot. Bonds6

About 1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 110017832) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID110017832
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1cccc(OCC(O)Cn2cc([N+](=O)[O-])cn2)c1F
InChIInChI=1S/C13H14FN3O4/c1-9-3-2-4-12(13(9)14)21-8-11(18)7-16-6-10(5-15-16)17(19)20/h2-6,11,18H,7-8H2,1H3
InChIKeyJPZXDNAQHTTYDV-UHFFFAOYSA-N
XLogP1.68
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 99838741
1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 109411759
1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol
CID 109415682
1-(2,6-difluorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 109411760
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 109411743
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol
CID 91662465
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 110017832) is 1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol is Cc1cccc(OCC(O)Cn2cc([N+](=O)[O-])cn2)c1F.
What is the InChIKey of 1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is JPZXDNAQHTTYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c1-9-3-2-4-12(13(9)14)21-8-11(18)7-16-6-10(5-15-16)17(19)20/h2-6,11,18H,7-8H2,1H3.
What are the key properties of 1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 295.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 110017832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).