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

C18H17F6N3O3 — CID 90455726

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-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(CO)cc2C1
InChIInChI=1S/C18H17F6N3O3/c19-17(20,21)12-4-11(5-13(6-12)18(22,23)24)10-30-16(29)26-2-1-3-27-15(8-26)7-14(9-28)25-27/h4-7,28H,1-3,8-10H2
InChIKeyNMJHBISTHHVOMJ-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.96
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90455726) has the molecular formula C18H17F6N3O3 and a molecular weight of 437.34 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90455726
Molecular FormulaC18H17F6N3O3
Molecular Weight437.34 g/mol
Exact Mass437.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-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(CO)cc2C1
InChIInChI=1S/C18H17F6N3O3/c19-17(20,21)12-4-11(5-13(6-12)18(22,23)24)10-30-16(29)26-2-1-3-27-15(8-26)7-14(9-28)25-27/h4-7,28H,1-3,8-10H2
InChIKeyNMJHBISTHHVOMJ-UHFFFAOYSA-N
XLogP3.96
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
phenyl[5-(tetrahydro-2H-pyran-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91760038
1-[2-[(S)-cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-phenylmethoxyethanone
CID 100053364
[3-Fluoro-5-(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345474
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345515
3,5-bis(trifluoromethyl)benzyl 2-cyano-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 86345516
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
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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90455726) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-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-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-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(CO)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is NMJHBISTHHVOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O3/c19-17(20,21)12-4-11(5-13(6-12)18(22,23)24)10-30-16(29)26-2-1-3-27-15(8-26)7-14(9-28)25-27/h4-7,28H,1-3,8-10H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 437.34 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90455726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).