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

C21H22F6N4O2 — CID 140700499

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-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(C3CCNC3)cc2C1
InChIInChI=1S/C21H22F6N4O2/c22-20(23,24)15-6-13(7-16(8-15)21(25,26)27)12-33-19(32)30-4-1-5-31-17(11-30)9-18(29-31)14-2-3-28-10-14/h6-9,14,28H,1-5,10-12H2
InChIKeyLYUUBSVVPDYNBF-UHFFFAOYSA-N
MW476.42 g/mol
LogP4.54
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 140700499) has the molecular formula C21H22F6N4O2 and a molecular weight of 476.42 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID140700499
Molecular FormulaC21H22F6N4O2
Molecular Weight476.42 g/mol
Exact Mass476.16
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-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(C3CCNC3)cc2C1
InChIInChI=1S/C21H22F6N4O2/c22-20(23,24)15-6-13(7-16(8-15)21(25,26)27)12-33-19(32)30-4-1-5-31-17(11-30)9-18(29-31)14-2-3-28-10-14/h6-9,14,28H,1-5,10-12H2
InChIKeyLYUUBSVVPDYNBF-UHFFFAOYSA-N
XLogP4.54
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US11028083, Example 12
CID 139451390
benzyl [(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate
CID 70777625
(r)-2-[5-Amino-1-(2,2,2-trifluoro-ethyl)-1h-pyrazol-3-yl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 69179870
Benzyl 2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 69179873
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2H-tetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345471
[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)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345554
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(4-fluoropiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345884
[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
3,5-bis(trifluoromethyl)benzyl 2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90455726

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 140700499) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-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-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-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(C3CCNC3)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is LYUUBSVVPDYNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N4O2/c22-20(23,24)15-6-13(7-16(8-15)21(25,26)27)12-33-19(32)30-4-1-5-31-17(11-30)9-18(29-31)14-2-3-28-10-14/h6-9,14,28H,1-5,10-12H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 476.42 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 140700499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).