3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile

C13H20FN3O — CID 91659913

IUPAC3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile
SMILESCC(C)(C)c1[nH]n(CCCF)c(=O)c1CCC#N
InChIInChI=1S/C13H20FN3O/c1-13(2,3)11-10(6-4-8-15)12(18)17(16-11)9-5-7-14/h16H,4-7,9H2,1-3H3
InChIKeyNVUNTEWXOXRHMK-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.29
Rot. Bonds5

About 3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile

3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile (PubChem CID 91659913) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile
PubChem CID91659913
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile
SMILESCC(C)(C)c1[nH]n(CCCF)c(=O)c1CCC#N
InChIInChI=1S/C13H20FN3O/c1-13(2,3)11-10(6-4-8-15)12(18)17(16-11)9-5-7-14/h16H,4-7,9H2,1-3H3
InChIKeyNVUNTEWXOXRHMK-UHFFFAOYSA-N
XLogP2.29
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile 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

3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)propanenitrile
CID 2268933
3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile
CID 154763952
3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile
CID 167950180
5-tert-butyl-2,4-diethyl-1H-pyrazol-3-one
CID 20396394
2-ethyl-5-methyl-4-propyl-1H-pyrazol-3-one
CID 70463998
2,3-dibutyl-4-propyl-1H-pyrazol-5-one
CID 156397138
3-ethyl-2-propan-2-yl-4-propyl-1H-pyrazol-5-one
CID 156397162
5-tert-butyl-2-(2-methylpropyl)-4-propyl-1H-pyrazol-3-one
CID 156397178
2,5-dibutyl-4-propyl-1H-pyrazol-3-one
CID 156397246
5-butyl-4-methyl-2-propyl-1H-pyrazol-3-one
CID 156397256
5-tert-butyl-4-(2-methylpropyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 156397263
4,5-dibutyl-2-ethyl-1H-pyrazol-3-one
CID 156397289

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile?
The IUPAC name of 3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile (CID 91659913) is 3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile.
What is the SMILES notation for 3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile?
The canonical SMILES for 3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile is CC(C)(C)c1[nH]n(CCCF)c(=O)c1CCC#N.
What is the InChIKey of 3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile?
The InChIKey is NVUNTEWXOXRHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-13(2,3)11-10(6-4-8-15)12(18)17(16-11)9-5-7-14/h16H,4-7,9H2,1-3H3.
What are the key properties of 3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile?
3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile has a molecular weight of 253.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile is sourced from PubChem (CID 91659913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).