[3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C23H24F6N4O4 — CID 90456154

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(CN1CCCC1CO)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H24F6N4O4/c24-22(25,26)15-6-14(7-16(8-15)23(27,28)29)13-37-21(36)32-4-5-33-18(10-32)9-19(30-33)20(35)11-31-3-1-2-17(31)12-34/h6-9,17,34H,1-5,10-13H2
InChIKeyHRPBJSLLZDATRP-UHFFFAOYSA-N
MW534.46 g/mol
LogP3.71
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 90456154) has the molecular formula C23H24F6N4O4 and a molecular weight of 534.46 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID90456154
Molecular FormulaC23H24F6N4O4
Molecular Weight534.46 g/mol
Exact Mass534.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(CN1CCCC1CO)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H24F6N4O4/c24-22(25,26)15-6-14(7-16(8-15)23(27,28)29)13-37-21(36)32-4-5-33-18(10-32)9-19(30-33)20(35)11-31-3-1-2-17(31)12-34/h6-9,17,34H,1-5,10-13H2
InChIKeyHRPBJSLLZDATRP-UHFFFAOYSA-N
XLogP3.71
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[3-Methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345555
5-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345667
5-[[3,5-Bis(trifluoromethyl)phenyl]methoxycarbonyl]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345712
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
CID 86345713
5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 86345714
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
CID 86345753
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345884
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345886
5-(((3,5-bis(trifluoromethyl)benzyl)oxy)carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345924
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345925
5-[[3-Fluoro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86346014
5-[[4-Fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86346065

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 90456154) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is O=C(CN1CCCC1CO)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is HRPBJSLLZDATRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N4O4/c24-22(25,26)15-6-14(7-16(8-15)23(27,28)29)13-37-21(36)32-4-5-33-18(10-32)9-19(30-33)20(35)11-31-3-1-2-17(31)12-34/h6-9,17,34H,1-5,10-13H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 534.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 90456154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).