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

C23H24F6N4O2 — CID 90460480

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN1CC=C(c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C23H24F6N4O2/c1-31-7-3-16(4-8-31)20-12-19-13-32(5-2-6-33(19)30-20)21(34)35-14-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h3,9-12H,2,4-8,13-14H2,1H3
InChIKeyOGLMLQUIBYZCOL-UHFFFAOYSA-N
MW502.46 g/mol
LogP5.18
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460480) has the molecular formula C23H24F6N4O2 and a molecular weight of 502.46 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460480
Molecular FormulaC23H24F6N4O2
Molecular Weight502.46 g/mol
Exact Mass502.18
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN1CC=C(c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C23H24F6N4O2/c1-31-7-3-16(4-8-31)20-12-19-13-32(5-2-6-33(19)30-20)21(34)35-14-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h3,9-12H,2,4-8,13-14H2,1H3
InChIKeyOGLMLQUIBYZCOL-UHFFFAOYSA-N
XLogP5.18
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-bis(trifluoromethyl)benzyl) 2-ethyl 7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxylate
CID 78425825
benzyl [(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate
CID 70777625
3-(4-Fluoro-phenyl)-2-isopropyl-7,8-dihydro-2H-1,2,6-triaza-azulene-6-carboxylic acid benzyl ester
CID 17753627
benzyl 2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 66523230
(2S,4R)-4-fluoro-2-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 67518421
[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
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345556
2-O-ethyl 5-O-[[3-methyl-5-(trifluoromethyl)phenyl]methyl] 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345557

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460480) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-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-(1-methyl-3,6-dihydro-2H-pyridin-4-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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CN1CC=C(c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is OGLMLQUIBYZCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N4O2/c1-31-7-3-16(4-8-31)20-12-19-13-32(5-2-6-33(19)30-20)21(34)35-14-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h3,9-12H,2,4-8,13-14H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 502.46 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).