N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride

C18H23ClF3N5 — CID 90678665

IUPACN-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCc1nn(C)c2nc3cc(C(F)(F)F)ccc3c(NCCCN(C)C)c12.Cl
InChIInChI=1S/C18H22F3N5.ClH/c1-11-15-16(22-8-5-9-25(2)3)13-7-6-12(18(19,20)21)10-14(13)23-17(15)26(4)24-11;/h6-7,10H,5,8-9H2,1-4H3,(H,22,23);1H
InChIKeyXVCURSNNYZWKEA-UHFFFAOYSA-N
MW401.86 g/mol
LogP4.23
Rot. Bonds5

About N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride

N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride (PubChem CID 90678665) has the molecular formula C18H23ClF3N5 and a molecular weight of 401.86 g/mol. Its IUPAC name is N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
PubChem CID90678665
Molecular FormulaC18H23ClF3N5
Molecular Weight401.86 g/mol
Exact Mass401.16
IUPAC NameN-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCc1nn(C)c2nc3cc(C(F)(F)F)ccc3c(NCCCN(C)C)c12.Cl
InChIInChI=1S/C18H22F3N5.ClH/c1-11-15-16(22-8-5-9-25(2)3)13-7-6-12(18(19,20)21)10-14(13)23-17(15)26(4)24-11;/h6-7,10H,5,8-9H2,1-4H3,(H,22,23);1H
InChIKeyXVCURSNNYZWKEA-UHFFFAOYSA-N
XLogP4.23
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The IUPAC name of N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride (CID 90678665) is N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride.
What is the SMILES notation for N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The canonical SMILES for N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride is Cc1nn(C)c2nc3cc(C(F)(F)F)ccc3c(NCCCN(C)C)c12.Cl.
What is the InChIKey of N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The InChIKey is XVCURSNNYZWKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5.ClH/c1-11-15-16(22-8-5-9-25(2)3)13-7-6-12(18(19,20)21)10-14(13)23-17(15)26(4)24-11;/h6-7,10H,5,8-9H2,1-4H3,(H,22,23);1H.
What are the key properties of N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride has a molecular weight of 401.86 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-7-(trifluoromethyl)pyrazolo[3,4-b]quinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90678665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).