[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C23H24F6N4O4 — CID 86345886

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(C(=O)N3CCC(O)CC3)cc2C1
InChIInChI=1S/C23H24F6N4O4/c24-22(25,26)15-8-14(9-16(10-15)23(27,28)29)13-37-21(36)32-4-1-5-33-17(12-32)11-19(30-33)20(35)31-6-2-18(34)3-7-31/h8-11,18,34H,1-7,12-13H2
InChIKeyUDOMKCOTXGMGNJ-UHFFFAOYSA-N
MW534.46 g/mol
LogP4.06
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 86345886) 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-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID86345886
Molecular FormulaC23H24F6N4O4
Molecular Weight534.46 g/mol
Exact Mass534.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(C(=O)N3CCC(O)CC3)cc2C1
InChIInChI=1S/C23H24F6N4O4/c24-22(25,26)15-8-14(9-16(10-15)23(27,28)29)13-37-21(36)32-4-1-5-33-17(12-32)11-19(30-33)20(35)31-6-2-18(34)3-7-31/h8-11,18,34H,1-7,12-13H2
InChIKeyUDOMKCOTXGMGNJ-UHFFFAOYSA-N
XLogP4.06
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,5-bis(trifluoromethyl)benzyl) 2-ethyl 7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxylate
CID 78425825
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345554
5-[[3-Methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345555
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345556
2-O-ethyl 5-O-[[3-methyl-5-(trifluoromethyl)phenyl]methyl] 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345557
3,5-bis(trifluoromethyl)benzyl 2-(methoxy(methyl)carbamoyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 86345595
5-[2-[3,5-Bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345630
5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345631
5-[(3-Fluoro-5-phenylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345633
5-O-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345634
5-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345667
3,5-bis(trifluoromethyl)benzyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 86345668

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [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) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(C(=O)N3CCC(O)CC3)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is UDOMKCOTXGMGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N4O4/c24-22(25,26)15-8-14(9-16(10-15)23(27,28)29)13-37-21(36)32-4-1-5-33-17(12-32)11-19(30-33)20(35)31-6-2-18(34)3-7-31/h8-11,18,34H,1-7,12-13H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 534.46 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-hydroxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 86345886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).