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

C22H23F6N5O3 — CID 86345885

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperazine-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)N3CCNCC3)cc2C1
InChIInChI=1S/C22H23F6N5O3/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)13-36-20(35)32-4-1-5-33-17(12-32)11-18(30-33)19(34)31-6-2-29-3-7-31/h8-11,29H,1-7,12-13H2
InChIKeyUIZUZGRJFZKPGI-UHFFFAOYSA-N
MW519.45 g/mol
LogP3.51
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 86345885) has the molecular formula C22H23F6N5O3 and a molecular weight of 519.45 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperazine-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-(piperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID86345885
Molecular FormulaC22H23F6N5O3
Molecular Weight519.45 g/mol
Exact Mass519.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperazine-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)N3CCNCC3)cc2C1
InChIInChI=1S/C22H23F6N5O3/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)13-36-20(35)32-4-1-5-33-17(12-32)11-18(30-33)19(34)31-6-2-29-3-7-31/h8-11,29H,1-7,12-13H2
InChIKeyUIZUZGRJFZKPGI-UHFFFAOYSA-N
XLogP3.51
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Chem-US-00093
CID 118394490
Chem-US-00092
CID 118394524
Chem-US-00091
CID 118394536
US10793580, Example 124
CID 135122391
US10793580, Example 45
CID 146216809
US10793580, Example 97
CID 146216823
US10793580, Example 67
CID 146216842
US10793580, Example 31
CID 146216846
US10793580, Example 30
CID 146216854
US10793580, Example 26
CID 146216885
US10793580, Example 62
CID 146216888
US10793580, Example 73
CID 146216902

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperazine-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-(piperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 86345885) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperazine-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-(piperazine-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-(piperazine-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)N3CCNCC3)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is UIZUZGRJFZKPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N5O3/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)13-36-20(35)32-4-1-5-33-17(12-32)11-18(30-33)19(34)31-6-2-29-3-7-31/h8-11,29H,1-7,12-13H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(piperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 519.45 g/mol, XLogP of 3.51, 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-(piperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 86345885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).