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

C22H22F6N4O4 — CID 86345925

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-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)N3CCOCC3)cc2C1
InChIInChI=1S/C22H22F6N4O4/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)13-36-20(34)31-2-1-3-32-17(12-31)11-18(29-32)19(33)30-4-6-35-7-5-30/h8-11H,1-7,12-13H2
InChIKeyCENGLJTYVPPXAQ-UHFFFAOYSA-N
MW520.43 g/mol
LogP3.94
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 86345925) has the molecular formula C22H22F6N4O4 and a molecular weight of 520.43 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-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-(morpholine-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID86345925
Molecular FormulaC22H22F6N4O4
Molecular Weight520.43 g/mol
Exact Mass520.15
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-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)N3CCOCC3)cc2C1
InChIInChI=1S/C22H22F6N4O4/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)13-36-20(34)31-2-1-3-32-17(12-31)11-18(29-32)19(33)30-4-6-35-7-5-30/h8-11H,1-7,12-13H2
InChIKeyCENGLJTYVPPXAQ-UHFFFAOYSA-N
XLogP3.94
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Chem-US-00093
CID 118394490
Chem-US-00092
CID 118394524
Chem-US-00091
CID 118394536
US10793580, Example 97
CID 146216823
US10793580, Example 73
CID 146216902
US10793580, Example 68
CID 146216962
US10793580, Example 72
CID 146217068
US10793580, Example 98
CID 146217157
US10793580, Example 232
CID 146216819
US10793580, Example 118
CID 146216868
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
6-[(2-fluorobenzyl)oxy]-1-isobutyl-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-2-one
CID 45159726

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-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-(morpholine-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 86345925) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-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-(morpholine-4-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-(morpholine-4-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)N3CCOCC3)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is CENGLJTYVPPXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O4/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)13-36-20(34)31-2-1-3-32-17(12-31)11-18(29-32)19(33)30-4-6-35-7-5-30/h8-11H,1-7,12-13H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 520.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(morpholine-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 86345925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).