4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one

C24H24F3N5O4 — CID 137119544

IUPAC4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one
SMILESCOCc1ccc(OC(F)(F)F)c(Cn2c(=O)[nH]c3c2c(OC2CCNC2)nn3-c2ccccc2)c1
InChIInChI=1S/C24H24F3N5O4/c1-34-14-15-7-8-19(36-24(25,26)27)16(11-15)13-31-20-21(29-23(31)33)32(17-5-3-2-4-6-17)30-22(20)35-18-9-10-28-12-18/h2-8,11,18,28H,9-10,12-14H2,1H3,(H,29,33)
InChIKeyCAENJAJSEGVGRT-UHFFFAOYSA-N
MW503.48 g/mol
LogP3.35
Rot. Bonds8

About 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one

4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one (PubChem CID 137119544) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one.

Molecular Properties

Compound Name4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one
PubChem CID137119544
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Name4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one
SMILESCOCc1ccc(OC(F)(F)F)c(Cn2c(=O)[nH]c3c2c(OC2CCNC2)nn3-c2ccccc2)c1
InChIInChI=1S/C24H24F3N5O4/c1-34-14-15-7-8-19(36-24(25,26)27)16(11-15)13-31-20-21(29-23(31)33)32(17-5-3-2-4-6-17)30-22(20)35-18-9-10-28-12-18/h2-8,11,18,28H,9-10,12-14H2,1H3,(H,29,33)
InChIKeyCAENJAJSEGVGRT-UHFFFAOYSA-N
XLogP3.35
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
CID 155545056
US10323022, Example 142
CID 71041384
US10323022, Example 233
CID 118128624
US10323022, Example 239
CID 118128851
US10640495, Example I-519
CID 135226430
US10640495, Example I-552
CID 135226438
US10640495, Example I-572
CID 135226440
US10640495, Example I-599
CID 135226458
US10640495, Example I-661
CID 135226479
1-(5-(methoxymethyl)-2-(trifluoromethoxy)benzyl)-3-(4-methyl-1-phenyl-3-(quinuclidin-3-yloxy)-1H-pyrazol-5-yl)urea
CID 76070672
(S)-1-(5-(methoxymethyl)-2-(trifluoromethoxy)benzyl)-3-(4-methyl-3-((5-oxopyrrolidin-2-yl)methoxy)-1-phenyl-1H-pyrazol-5-yl)urea
CID 76070780
1-(5-(methoxymethyl)-2-(trifluoromethoxy)benzyl)-3-(2-phenyl-4,6-dihydro-2H-thieno [3,4-c]pyrazol-3-yl)urea
CID 76071702

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one?
The IUPAC name of 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one (CID 137119544) is 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one.
What is the SMILES notation for 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one?
The canonical SMILES for 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one is COCc1ccc(OC(F)(F)F)c(Cn2c(=O)[nH]c3c2c(OC2CCNC2)nn3-c2ccccc2)c1.
What is the InChIKey of 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one?
The InChIKey is CAENJAJSEGVGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-34-14-15-7-8-19(36-24(25,26)27)16(11-15)13-31-20-21(29-23(31)33)32(17-5-3-2-4-6-17)30-22(20)35-18-9-10-28-12-18/h2-8,11,18,28H,9-10,12-14H2,1H3,(H,29,33).
What are the key properties of 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one?
4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one has a molecular weight of 503.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one is sourced from PubChem (CID 137119544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).