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

C19H19F6N3O3 — CID 90461034

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H19F6N3O3/c1-11(29)16-8-15-9-27(3-2-4-28(15)26-16)17(30)31-10-12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-8,11,29H,2-4,9-10H2,1H3
InChIKeyOXRCQAHNQVHXJM-UHFFFAOYSA-N
MW451.37 g/mol
LogP4.52
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90461034) has the molecular formula C19H19F6N3O3 and a molecular weight of 451.37 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-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-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90461034
Molecular FormulaC19H19F6N3O3
Molecular Weight451.37 g/mol
Exact Mass451.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H19F6N3O3/c1-11(29)16-8-15-9-27(3-2-4-28(15)26-16)17(30)31-10-12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-8,11,29H,2-4,9-10H2,1H3
InChIKeyOXRCQAHNQVHXJM-UHFFFAOYSA-N
XLogP4.52
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-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-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90461034) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is OXRCQAHNQVHXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N3O3/c1-11(29)16-8-15-9-27(3-2-4-28(15)26-16)17(30)31-10-12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-8,11,29H,2-4,9-10H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 451.37 g/mol, XLogP of 4.52, 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-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90461034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).