9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C25H27F3N4O5 — CID 90460059

IUPAC9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCN(C(=O)OCc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C25H27F3N4O5/c26-25(27,28)17-6-4-15(5-7-17)14-37-24(36)30-8-9-31-20(13-30)12-21(29-31)22(33)32-18-2-1-3-19(32)11-16(10-18)23(34)35/h4-7,12,16,18-19H,1-3,8-11,13-14H2,(H,34,35)
InChIKeyIPOZECVLJACTSG-UHFFFAOYSA-N
MW520.51 g/mol
LogP3.91
Rot. Bonds4

About 9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 90460059) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is 9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID90460059
Molecular FormulaC25H27F3N4O5
Molecular Weight520.51 g/mol
Exact Mass520.19
IUPAC Name9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCN(C(=O)OCc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C25H27F3N4O5/c26-25(27,28)17-6-4-15(5-7-17)14-37-24(36)30-8-9-31-20(13-30)12-21(29-31)22(33)32-18-2-1-3-19(32)11-16(10-18)23(34)35/h4-7,12,16,18-19H,1-3,8-11,13-14H2,(H,34,35)
InChIKeyIPOZECVLJACTSG-UHFFFAOYSA-N
XLogP3.91
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

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Related Compounds

8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90461152
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700426
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700395
benzyl 2-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 75365747
(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11290073
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 137119340
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118875563
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 159966362
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910
1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid
CID 144720751
benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938078
[3,5-bis(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90462725

Frequently Asked Questions

What is the IUPAC name of 9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 90460059) is 9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is O=C(O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCN(C(=O)OCc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is IPOZECVLJACTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5/c26-25(27,28)17-6-4-15(5-7-17)14-37-24(36)30-8-9-31-20(13-30)12-21(29-31)22(33)32-18-2-1-3-19(32)11-16(10-18)23(34)35/h4-7,12,16,18-19H,1-3,8-11,13-14H2,(H,34,35).
What are the key properties of 9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 520.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 90460059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).