2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride

C14H24Cl2F3N5 — CID 154893664

IUPAC2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CN1CCN(Cc2cc3n(n2)CCCNC3)CC1
InChIInChI=1S/C14H22F3N5.2ClH/c15-14(16,17)11-21-6-4-20(5-7-21)10-12-8-13-9-18-2-1-3-22(13)19-12;;/h8,18H,1-7,9-11H2;2*1H
InChIKeySVXZJWUZEIMQIS-UHFFFAOYSA-N
MW390.28 g/mol
LogP1.90
Rot. Bonds3

About 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride

2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride (PubChem CID 154893664) has the molecular formula C14H24Cl2F3N5 and a molecular weight of 390.28 g/mol. Its IUPAC name is 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride.

Molecular Properties

Compound Name2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
PubChem CID154893664
Molecular FormulaC14H24Cl2F3N5
Molecular Weight390.28 g/mol
Exact Mass389.14
IUPAC Name2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CN1CCN(Cc2cc3n(n2)CCCNC3)CC1
InChIInChI=1S/C14H22F3N5.2ClH/c15-14(16,17)11-21-6-4-20(5-7-21)10-12-8-13-9-18-2-1-3-22(13)19-12;;/h8,18H,1-7,9-11H2;2*1H
InChIKeySVXZJWUZEIMQIS-UHFFFAOYSA-N
XLogP1.90
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The IUPAC name of 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride (CID 154893664) is 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride.
What is the SMILES notation for 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The canonical SMILES for 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride is Cl.Cl.FC(F)(F)CN1CCN(Cc2cc3n(n2)CCCNC3)CC1.
What is the InChIKey of 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The InChIKey is SVXZJWUZEIMQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5.2ClH/c15-14(16,17)11-21-6-4-20(5-7-21)10-12-8-13-9-18-2-1-3-22(13)19-12;;/h8,18H,1-7,9-11H2;2*1H.
What are the key properties of 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride has a molecular weight of 390.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride is sourced from PubChem (CID 154893664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).