4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal

C13H19F3N2O2 — CID 167258921

IUPAC4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal
SMILESCC(C)Oc1nn(C(C)C(F)(F)F)cc1CCCC=O
InChIInChI=1S/C13H19F3N2O2/c1-9(2)20-12-11(6-4-5-7-19)8-18(17-12)10(3)13(14,15)16/h7-10H,4-6H2,1-3H3
InChIKeyHATSORIMHSLZRR-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.32
Rot. Bonds7

About 4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal

4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal (PubChem CID 167258921) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal.

Molecular Properties

Compound Name4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal
PubChem CID167258921
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal
SMILESCC(C)Oc1nn(C(C)C(F)(F)F)cc1CCCC=O
InChIInChI=1S/C13H19F3N2O2/c1-9(2)20-12-11(6-4-5-7-19)8-18(17-12)10(3)13(14,15)16/h7-10H,4-6H2,1-3H3
InChIKeyHATSORIMHSLZRR-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyl-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole
CID 167258922
3-Cyclopropyloxy-1-(2,2-difluoroethyl)-4-propylpyrazole
CID 170574099
3-Ethoxy-1-ethyl-4-pentan-2-ylpyrazole
CID 138627474
4-[3-(2-Hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]pentanal
CID 166528060
Methanol;4-[1-methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal
CID 166528078
4-[1-Methyl-3-(oxolan-3-yloxy)pyrazol-4-yl]butanal
CID 166528079
Acetaldehyde;1-methyl-3-(2-methyloxetan-3-yl)oxy-4-propylpyrazole
CID 166528283
4-[1-methyl-3-[(2S,3S)-2-methyloxetan-3-yl]oxypyrazol-4-yl]butanal
CID 167258758
4-[1-Cyclopropyl-3-(oxetan-3-yloxy)pyrazol-4-yl]butanal
CID 167258895
1-Cyclopropyl-3-(oxetan-3-yloxy)-4-propylpyrazole
CID 167258896
4-[3-[(3S,4S)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]butanal
CID 167259344
4-[1-methyl-3-[(2R,3S)-2-methyloxetan-3-yl]oxypyrazol-4-yl]butanal
CID 167259859

Frequently Asked Questions

What is the IUPAC name of 4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal?
The IUPAC name of 4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal (CID 167258921) is 4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal.
What is the SMILES notation for 4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal?
The canonical SMILES for 4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal is CC(C)Oc1nn(C(C)C(F)(F)F)cc1CCCC=O.
What is the InChIKey of 4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal?
The InChIKey is HATSORIMHSLZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c1-9(2)20-12-11(6-4-5-7-19)8-18(17-12)10(3)13(14,15)16/h7-10H,4-6H2,1-3H3.
What are the key properties of 4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal?
4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal has a molecular weight of 292.30 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]butanal is sourced from PubChem (CID 167258921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).