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

C16H15ClF3N3O2 — CID 86346112

IUPAC[3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCn2nccc2C1
InChIInChI=1S/C16H15ClF3N3O2/c17-13-7-11(6-12(8-13)16(18,19)20)10-25-15(24)22-4-1-5-23-14(9-22)2-3-21-23/h2-3,6-8H,1,4-5,9-10H2
InChIKeyXYEMJEZILIBLDZ-UHFFFAOYSA-N
MW373.76 g/mol
LogP4.10
Rot. Bonds2

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

[3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 86346112) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID86346112
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCn2nccc2C1
InChIInChI=1S/C16H15ClF3N3O2/c17-13-7-11(6-12(8-13)16(18,19)20)10-25-15(24)22-4-1-5-23-14(9-22)2-3-21-23/h2-3,6-8H,1,4-5,9-10H2
InChIKeyXYEMJEZILIBLDZ-UHFFFAOYSA-N
XLogP4.10
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-Fluoro-5-(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345474
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345515
3,5-bis(trifluoromethyl)benzyl 2-cyano-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 86345516
3,5-bis(trifluoromethyl)benzyl 2-(1-(tert-butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90456129
3,5-bis(trifluoromethyl)benzyl 2-(bromomethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90456173
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460407
3,5-bis(trifluoromethyl)benzyl 2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460480
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460541
3-chloro-5-(trifluoromethyl)benzyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460547
3-chloro-5-(trifluoromethyl)benzyl 2-(1-hydroxyethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460564
3-chloro-5-(trifluoromethyl)benzyl 2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460576
3-chloro-5-(trifluoromethyl)benzyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460595

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 86346112) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 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 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCn2nccc2C1.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is XYEMJEZILIBLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c17-13-7-11(6-12(8-13)16(18,19)20)10-25-15(24)22-4-1-5-23-14(9-22)2-3-21-23/h2-3,6-8H,1,4-5,9-10H2.
What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 373.76 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 86346112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).