1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol

C17H22F6N6O — CID 166195248

IUPAC1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol
SMILESCn1ncc(CN2CCN(Cc3cnn(C)c3C(F)(F)F)CC(O)C2)c1C(F)(F)F
InChIInChI=1S/C17H22F6N6O/c1-26-14(16(18,19)20)11(5-24-26)7-28-3-4-29(10-13(30)9-28)8-12-6-25-27(2)15(12)17(21,22)23/h5-6,13,30H,3-4,7-10H2,1-2H3
InChIKeyFQCSGRFZDCMUIG-UHFFFAOYSA-N
MW440.39 g/mol
LogP1.87
Rot. Bonds4

About 1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol

1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol (PubChem CID 166195248) has the molecular formula C17H22F6N6O and a molecular weight of 440.39 g/mol. Its IUPAC name is 1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol
PubChem CID166195248
Molecular FormulaC17H22F6N6O
Molecular Weight440.39 g/mol
Exact Mass440.18
IUPAC Name1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol
SMILESCn1ncc(CN2CCN(Cc3cnn(C)c3C(F)(F)F)CC(O)C2)c1C(F)(F)F
InChIInChI=1S/C17H22F6N6O/c1-26-14(16(18,19)20)11(5-24-26)7-28-3-4-29(10-13(30)9-28)8-12-6-25-27(2)15(12)17(21,22)23/h5-6,13,30H,3-4,7-10H2,1-2H3
InChIKeyFQCSGRFZDCMUIG-UHFFFAOYSA-N
XLogP1.87
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol?
The IUPAC name of 1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol (CID 166195248) is 1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol.
What is the SMILES notation for 1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol?
The canonical SMILES for 1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol is Cn1ncc(CN2CCN(Cc3cnn(C)c3C(F)(F)F)CC(O)C2)c1C(F)(F)F.
What is the InChIKey of 1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol?
The InChIKey is FQCSGRFZDCMUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6N6O/c1-26-14(16(18,19)20)11(5-24-26)7-28-3-4-29(10-13(30)9-28)8-12-6-25-27(2)15(12)17(21,22)23/h5-6,13,30H,3-4,7-10H2,1-2H3.
What are the key properties of 1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol?
1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol has a molecular weight of 440.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-6-ol is sourced from PubChem (CID 166195248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).