3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal

C16H17F3N2O2 — CID 86639938

IUPAC3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal
SMILESCCCc1cc(CCC=O)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C16H17F3N2O2/c1-2-4-12-11-14(5-3-10-22)21(20-12)13-6-8-15(9-7-13)23-16(17,18)19/h6-11H,2-5H2,1H3
InChIKeyXOXSIFGWOUIQLX-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.85
Rot. Bonds7

About 3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal

3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal (PubChem CID 86639938) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal.

Molecular Properties

Compound Name3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal
PubChem CID86639938
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal
SMILESCCCc1cc(CCC=O)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C16H17F3N2O2/c1-2-4-12-11-14(5-3-10-22)21(20-12)13-6-8-15(9-7-13)23-16(17,18)19/h6-11H,2-5H2,1H3
InChIKeyXOXSIFGWOUIQLX-UHFFFAOYSA-N
XLogP3.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,5-bis(trifluoromethoxy)phenyl]propanal
CID 166641134
1-methyl-3-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 70742885
3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanal
CID 134621524
5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
CID 22475402
N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
CID 176922421
N-methylethanamine;4-(trifluoromethoxy)benzaldehyde
CID 171100197
5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
CID 22475395
CID 176921345
CID 176921345
3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621372
3-[2-bromo-5-(trifluoromethoxy)phenyl]propanal
CID 134621395
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 163216367

Frequently Asked Questions

What is the IUPAC name of 3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal?
The IUPAC name of 3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal (CID 86639938) is 3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal.
What is the SMILES notation for 3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal?
The canonical SMILES for 3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal is CCCc1cc(CCC=O)n(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal?
The InChIKey is XOXSIFGWOUIQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-2-4-12-11-14(5-3-10-22)21(20-12)13-6-8-15(9-7-13)23-16(17,18)19/h6-11H,2-5H2,1H3.
What are the key properties of 3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal?
3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal has a molecular weight of 326.32 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal is sourced from PubChem (CID 86639938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).