[1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate

C9H13FN2O2 — CID 174975655

IUPAC[1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate
SMILESCC(C)c1cc(CC(F)OC=O)[nH]n1
InChIInChI=1S/C9H13FN2O2/c1-6(2)8-3-7(11-12-8)4-9(10)14-5-13/h3,5-6,9H,4H2,1-2H3,(H,11,12)
InChIKeyNZZULDYDUQIPQH-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.54
Rot. Bonds5

About [1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate

[1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate (PubChem CID 174975655) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is [1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate.

Molecular Properties

Compound Name[1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate
PubChem CID174975655
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Name[1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate
SMILESCC(C)c1cc(CC(F)OC=O)[nH]n1
InChIInChI=1S/C9H13FN2O2/c1-6(2)8-3-7(11-12-8)4-9(10)14-5-13/h3,5-6,9H,4H2,1-2H3,(H,11,12)
InChIKeyNZZULDYDUQIPQH-UHFFFAOYSA-N
XLogP1.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-(3-propan-2-yl-1H-pyrazol-5-yl)propanoate
CID 59640765
3-propan-2-yl-5-propyl-1H-pyrazole
CID 45095856
5-(2,2-dimethylpropyl)-3-propan-2-yl-1H-pyrazole
CID 59743848
3-propan-2-yl-5-(3,3,3-trifluoropropyl)-1H-pyrazole
CID 20664541
4-[(2S)-1-(3-propan-2-yl-1H-pyrazol-5-yl)propan-2-yl]-1,3-thiazole
CID 126581779
1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate
CID 174755393
3-(1-fluoroethyl)-5-methyl-1H-pyrazole
CID 161239712
[3-(3-propan-2-yl-1H-pyrazol-5-yl)cyclopentyl] formate
CID 177323847
(3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate
CID 167939939
5-(chloromethyl)-3-propan-2-yl-1H-pyridazin-6-one
CID 82443049
(1R,5S)-3-[(3-propan-2-yl-1H-pyrazol-5-yl)methylamino]bicyclo[3.2.1]octan-8-ol
CID 155958849
1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
CID 174537215

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate?
The IUPAC name of [1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate (CID 174975655) is [1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate.
What is the SMILES notation for [1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate?
The canonical SMILES for [1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate is CC(C)c1cc(CC(F)OC=O)[nH]n1.
What is the InChIKey of [1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate?
The InChIKey is NZZULDYDUQIPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-6(2)8-3-7(11-12-8)4-9(10)14-5-13/h3,5-6,9H,4H2,1-2H3,(H,11,12).
What are the key properties of [1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate?
[1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate has a molecular weight of 200.21 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-2-(3-propan-2-yl-1H-pyrazol-5-yl)ethyl] formate is sourced from PubChem (CID 174975655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).