2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid

C24H25F3N3O5+ — CID 118412968

IUPAC2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid
SMILESC[C@@H]1C=N[N+](c2ccc(OCC3CN(c4ccc5c(c4)OCO5)C3)cc2)(C(F)(F)F)[C@H]1CC(=O)O
InChIInChI=1S/C24H24F3N3O5/c1-15-10-28-30(24(25,26)27,20(15)9-23(31)32)18-3-5-19(6-4-18)33-13-16-11-29(12-16)17-2-7-21-22(8-17)35-14-34-21/h2-8,10,15-16,20H,9,11-14H2,1H3/p+1/t15-,20+,30?/m1/s1
InChIKeyDSQYMSAMWYFDMK-ZIGCMIEMSA-O
MW492.47 g/mol
LogP4.24
Rot. Bonds7

About 2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid

2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid (PubChem CID 118412968) has the molecular formula C24H25F3N3O5+ and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid
PubChem CID118412968
Molecular FormulaC24H25F3N3O5+
Molecular Weight492.47 g/mol
Exact Mass492.17
IUPAC Name2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid
SMILESC[C@@H]1C=N[N+](c2ccc(OCC3CN(c4ccc5c(c4)OCO5)C3)cc2)(C(F)(F)F)[C@H]1CC(=O)O
InChIInChI=1S/C24H24F3N3O5/c1-15-10-28-30(24(25,26)27,20(15)9-23(31)32)18-3-5-19(6-4-18)33-13-16-11-29(12-16)17-2-7-21-22(8-17)35-14-34-21/h2-8,10,15-16,20H,9,11-14H2,1H3/p+1/t15-,20+,30?/m1/s1
InChIKeyDSQYMSAMWYFDMK-ZIGCMIEMSA-O
XLogP4.24
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid (CID 118412968) is 2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid is C[C@@H]1C=N[N+](c2ccc(OCC3CN(c4ccc5c(c4)OCO5)C3)cc2)(C(F)(F)F)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid?
The InChIKey is DSQYMSAMWYFDMK-ZIGCMIEMSA-O. The full InChI is InChI=1S/C24H24F3N3O5/c1-15-10-28-30(24(25,26)27,20(15)9-23(31)32)18-3-5-19(6-4-18)33-13-16-11-29(12-16)17-2-7-21-22(8-17)35-14-34-21/h2-8,10,15-16,20H,9,11-14H2,1H3/p+1/t15-,20+,30?/m1/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid has a molecular weight of 492.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[[1-(1,3-benzodioxol-5-yl)azetidin-3-yl]methoxy]phenyl]-4-methyl-2-(trifluoromethyl)-3,4-dihydropyrazol-2-ium-3-yl]acetic acid is sourced from PubChem (CID 118412968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).