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

C23H24ClF3N6O3 — CID 140700418

IUPAC[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN1CCN(C(=O)c2cc3n(n2)CCCN(C(=O)OCc2cc(Cl)cc(C(F)(F)F)c2)C3)C(C#N)C1
InChIInChI=1S/C23H24ClF3N6O3/c1-30-5-6-32(19(11-28)12-30)21(34)20-10-18-13-31(3-2-4-33(18)29-20)22(35)36-14-15-7-16(23(25,26)27)9-17(24)8-15/h7-10,19H,2-6,12-14H2,1H3
InChIKeyDZGHIPNKBHMGSJ-UHFFFAOYSA-N
MW524.93 g/mol
LogP3.38
Rot. Bonds3

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

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 140700418) has the molecular formula C23H24ClF3N6O3 and a molecular weight of 524.93 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-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-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID140700418
Molecular FormulaC23H24ClF3N6O3
Molecular Weight524.93 g/mol
Exact Mass524.16
IUPAC Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN1CCN(C(=O)c2cc3n(n2)CCCN(C(=O)OCc2cc(Cl)cc(C(F)(F)F)c2)C3)C(C#N)C1
InChIInChI=1S/C23H24ClF3N6O3/c1-30-5-6-32(19(11-28)12-30)21(34)20-10-18-13-31(3-2-4-33(18)29-20)22(35)36-14-15-7-16(23(25,26)27)9-17(24)8-15/h7-10,19H,2-6,12-14H2,1H3
InChIKeyDZGHIPNKBHMGSJ-UHFFFAOYSA-N
XLogP3.38
TPSA94.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.93
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700508
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700426
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460564
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 137119340
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460595
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700395
[3,5-bis(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90462725
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90463208
1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid
CID 144720751
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700504

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-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-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 140700418) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-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-cyano-4-methylpiperazine-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-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CN1CCN(C(=O)c2cc3n(n2)CCCN(C(=O)OCc2cc(Cl)cc(C(F)(F)F)c2)C3)C(C#N)C1.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is DZGHIPNKBHMGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O3/c1-30-5-6-32(19(11-28)12-30)21(34)20-10-18-13-31(3-2-4-33(18)29-20)22(35)36-14-15-7-16(23(25,26)27)9-17(24)8-15/h7-10,19H,2-6,12-14H2,1H3.
What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 524.93 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 140700418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).