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

C19H17F6N5O2 — CID 90460594

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESN#CC(N)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H17F6N5O2/c20-18(21,22)12-4-11(5-13(6-12)19(23,24)25)10-32-17(31)29-2-1-3-30-14(9-29)7-16(28-30)15(27)8-26/h4-7,15H,1-3,9-10,27H2
InChIKeyQCIISQZPAAQGHF-UHFFFAOYSA-N
MW461.37 g/mol
LogP3.99
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460594) has the molecular formula C19H17F6N5O2 and a molecular weight of 461.37 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460594
Molecular FormulaC19H17F6N5O2
Molecular Weight461.37 g/mol
Exact Mass461.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESN#CC(N)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H17F6N5O2/c20-18(21,22)12-4-11(5-13(6-12)19(23,24)25)10-32-17(31)29-2-1-3-30-14(9-29)7-16(28-30)15(27)8-26/h4-7,15H,1-3,9-10,27H2
InChIKeyQCIISQZPAAQGHF-UHFFFAOYSA-N
XLogP3.99
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460594) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-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-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is N#CC(N)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-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is QCIISQZPAAQGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N5O2/c20-18(21,22)12-4-11(5-13(6-12)19(23,24)25)10-32-17(31)29-2-1-3-30-14(9-29)7-16(28-30)15(27)8-26/h4-7,15H,1-3,9-10,27H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 461.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).