[1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium

C25H25F4N4O4+ — CID 144543044

IUPAC[1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium
SMILESCCC(C)Oc1cc(-n2nc([NH2+]C(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)ccc1F
InChIInChI=1S/C25H24F4N4O4/c1-3-14(2)36-21-11-17(7-8-19(21)26)33-20(15-5-4-6-18(9-15)37-25(27,28)29)12-22(32-33)31-24(35)16-10-23(34)30-13-16/h4-9,11-12,14,16H,3,10,13H2,1-2H3,(H,30,34)(H,31,32,35)/p+1/t14?,16-/m0/s1
InChIKeyZIPGVPDNWOBNOI-WMCAAGNKSA-O
MW521.49 g/mol
LogP3.61
Rot. Bonds8

About [1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium

[1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium (PubChem CID 144543044) has the molecular formula C25H25F4N4O4+ and a molecular weight of 521.49 g/mol. Its IUPAC name is [1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium.

Molecular Properties

Compound Name[1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium
PubChem CID144543044
Molecular FormulaC25H25F4N4O4+
Molecular Weight521.49 g/mol
Exact Mass521.18
IUPAC Name[1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium
SMILESCCC(C)Oc1cc(-n2nc([NH2+]C(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)ccc1F
InChIInChI=1S/C25H24F4N4O4/c1-3-14(2)36-21-11-17(7-8-19(21)26)33-20(15-5-4-6-18(9-15)37-25(27,28)29)12-22(32-33)31-24(35)16-10-23(34)30-13-16/h4-9,11-12,14,16H,3,10,13H2,1-2H3,(H,30,34)(H,31,32,35)/p+1/t14?,16-/m0/s1
InChIKeyZIPGVPDNWOBNOI-WMCAAGNKSA-O
XLogP3.61
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[1-(4-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476956
(3R)-N-[1-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 90657003
5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 162540510
N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide
CID 89476909
(3S)-N-[2-(4-fluoro-3-propoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 144542878
(3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476607
(3S)-N-[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476932
(3S)-5-oxo-N-[1-phenyl-5-[3-[[(2S)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 89476715
(3R)-5-oxo-N-[1-phenyl-5-[3-(3,3,3-trifluoropropoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 90657001
1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-amine;(3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide;(3R,4R)-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 158410213
(4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one
CID 169320354
(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476944

Frequently Asked Questions

What is the IUPAC name of [1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium?
The IUPAC name of [1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium (CID 144543044) is [1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium.
What is the SMILES notation for [1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium?
The canonical SMILES for [1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium is CCC(C)Oc1cc(-n2nc([NH2+]C(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)ccc1F.
What is the InChIKey of [1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium?
The InChIKey is ZIPGVPDNWOBNOI-WMCAAGNKSA-O. The full InChI is InChI=1S/C25H24F4N4O4/c1-3-14(2)36-21-11-17(7-8-19(21)26)33-20(15-5-4-6-18(9-15)37-25(27,28)29)12-22(32-33)31-24(35)16-10-23(34)30-13-16/h4-9,11-12,14,16H,3,10,13H2,1-2H3,(H,30,34)(H,31,32,35)/p+1/t14?,16-/m0/s1.
What are the key properties of [1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium?
[1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium has a molecular weight of 521.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-butan-2-yloxy-4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-[(3S)-5-oxopyrrolidine-3-carbonyl]azanium is sourced from PubChem (CID 144543044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).