[4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol

C21H21F3N2O2 — CID 160743861

IUPAC[4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol
SMILESCCCc1cc(OCc2cc(F)c(F)cc2F)n(Cc2ccc(CO)cc2)n1
InChIInChI=1S/C21H21F3N2O2/c1-2-3-17-9-21(28-13-16-8-19(23)20(24)10-18(16)22)26(25-17)11-14-4-6-15(12-27)7-5-14/h4-10,27H,2-3,11-13H2,1H3
InChIKeyRVYAGKXVMSBTRG-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.37
Rot. Bonds8

About [4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol

[4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol (PubChem CID 160743861) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is [4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol
PubChem CID160743861
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name[4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol
SMILESCCCc1cc(OCc2cc(F)c(F)cc2F)n(Cc2ccc(CO)cc2)n1
InChIInChI=1S/C21H21F3N2O2/c1-2-3-17-9-21(28-13-16-8-19(23)20(24)10-18(16)22)26(25-17)11-14-4-6-15(12-27)7-5-14/h4-10,27H,2-3,11-13H2,1H3
InChIKeyRVYAGKXVMSBTRG-UHFFFAOYSA-N
XLogP4.37
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Benzydamine
CID 12555
1-{5-[(2,5-difluorobenzyl)oxy]-1-(3,3-dimethylbutyl)-1H-pyrazol-3-yl}-N-methylmethanamine
CID 56601150
2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
3-(1-benzyl-5-phenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 9905772
3-(1,5-diphenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 10314006
US11576897, Example 20
CID 56600157
US10183913, Example 31
CID 56600545
US10183913, Example 33
CID 56600546
US10183913, Example 144
CID 56600955
US10183913, Example 147
CID 56600958
US10183913, Example 269
CID 56601153
US10183913, Example 315
CID 56601348

Frequently Asked Questions

What is the IUPAC name of [4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol?
The IUPAC name of [4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol (CID 160743861) is [4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol?
The canonical SMILES for [4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol is CCCc1cc(OCc2cc(F)c(F)cc2F)n(Cc2ccc(CO)cc2)n1.
What is the InChIKey of [4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol?
The InChIKey is RVYAGKXVMSBTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-2-3-17-9-21(28-13-16-8-19(23)20(24)10-18(16)22)26(25-17)11-14-4-6-15(12-27)7-5-14/h4-10,27H,2-3,11-13H2,1H3.
What are the key properties of [4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol?
[4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol has a molecular weight of 390.41 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-propyl-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-1-yl]methyl]phenyl]methanol is sourced from PubChem (CID 160743861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).