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

C22H22ClF3N6O3 — CID 140700421

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

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 140700421) has the molecular formula C22H22ClF3N6O3 and a molecular weight of 510.90 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 140700421
• Molecular Formula: C22H22ClF3N6O3
• Molecular Weight: 510.90 g/mol
• Exact Mass: 510.14
• IUPAC Name: [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: N#CC1CN(C(=O)c2cc3n(n2)CCCN(C(=O)OCc2cc(Cl)cc(C(F)(F)F)c2)C3)CCN1
• InChI: InChI=1S/C22H22ClF3N6O3/c23-16-7-14(6-15(8-16)22(24,25)26)13-35-21(34)31-3-1-4-32-18(12-31)9-19(29-32)20(33)30-5-2-28-17(10-27)11-30/h6-9,17,28H,1-5,11-13H2
• InChIKey: SGHHJDDIDSRLAY-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 103.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.90
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 140700421) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

What is the SMILES notation for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is N#CC1CN(C(=O)c2cc3n(n2)CCCN(C(=O)OCc2cc(Cl)cc(C(F)(F)F)c2)C3)CCN1.

What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is SGHHJDDIDSRLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O3/c23-16-7-14(6-15(8-16)22(24,25)26)13-35-21(34)31-3-1-4-32-18(12-31)9-19(29-32)20(33)30-5-2-28-17(10-27)11-30/h6-9,17,28H,1-5,11-13H2.

What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 510.90 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 140700421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).