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

C23H27ClF3N5O3 — CID 90461356

IUPAC[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2-dimethylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC1(C)CNCCN1C(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H27ClF3N5O3/c1-22(2)14-28-4-7-31(22)20(33)19-11-18-12-30(5-3-6-32(18)29-19)21(34)35-13-15-8-16(23(25,26)27)10-17(24)9-15/h8-11,28H,3-7,12-14H2,1-2H3
InChIKeyJUGPIXQZUUUDFY-UHFFFAOYSA-N
MW513.95 g/mol
LogP3.92
Rot. Bonds3

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

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2-dimethylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90461356) has the molecular formula C23H27ClF3N5O3 and a molecular weight of 513.95 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2-dimethylpiperazine-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-(2,2-dimethylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90461356
Molecular FormulaC23H27ClF3N5O3
Molecular Weight513.95 g/mol
Exact Mass513.18
IUPAC Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2-dimethylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC1(C)CNCCN1C(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H27ClF3N5O3/c1-22(2)14-28-4-7-31(22)20(33)19-11-18-12-30(5-3-6-32(18)29-19)21(34)35-13-15-8-16(23(25,26)27)10-17(24)9-15/h8-11,28H,3-7,12-14H2,1-2H3
InChIKeyJUGPIXQZUUUDFY-UHFFFAOYSA-N
XLogP3.92
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2-dimethylpiperazine-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-(2,2-dimethylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90461356) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2-dimethylpiperazine-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-(2,2-dimethylpiperazine-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-(2,2-dimethylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC1(C)CNCCN1C(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2-dimethylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is JUGPIXQZUUUDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N5O3/c1-22(2)14-28-4-7-31(22)20(33)19-11-18-12-30(5-3-6-32(18)29-19)21(34)35-13-15-8-16(23(25,26)27)10-17(24)9-15/h8-11,28H,3-7,12-14H2,1-2H3.
What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2-dimethylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2-dimethylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 513.95 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2-dimethylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90461356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).