2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine

C30H22ClF6N7O — CID 158660328

IUPAC2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine
SMILESFC(F)(F)c1ccn(-c2cc(Cl)nc3ccccc23)n1.FC(F)(F)c1ccn(-c2cc(N3CCOCC3)nc3ccccc23)n1
InChIInChI=1S/C17H15F3N4O.C13H7ClF3N3/c18-17(19,20)15-5-6-24(22-15)14-11-16(23-7-9-25-10-8-23)21-13-4-2-1-3-12(13)14;14-12-7-10(8-3-1-2-4-9(8)18-12)20-6-5-11(19-20)13(15,16)17/h1-6,11H,7-10H2;1-7H
InChIKeyICRDJWICMZEGRC-UHFFFAOYSA-N
MW646.00 g/mol
LogP7.37
Rot. Bonds3

About 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine

2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine (PubChem CID 158660328) has the molecular formula C30H22ClF6N7O and a molecular weight of 646.00 g/mol. Its IUPAC name is 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine.

Molecular Properties

Compound Name2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine
PubChem CID158660328
Molecular FormulaC30H22ClF6N7O
Molecular Weight646.00 g/mol
Exact Mass645.15
IUPAC Name2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine
SMILESFC(F)(F)c1ccn(-c2cc(Cl)nc3ccccc23)n1.FC(F)(F)c1ccn(-c2cc(N3CCOCC3)nc3ccccc23)n1
InChIInChI=1S/C17H15F3N4O.C13H7ClF3N3/c18-17(19,20)15-5-6-24(22-15)14-11-16(23-7-9-25-10-8-23)21-13-4-2-1-3-12(13)14;14-12-7-10(8-3-1-2-4-9(8)18-12)20-6-5-11(19-20)13(15,16)17/h1-6,11H,7-10H2;1-7H
InChIKeyICRDJWICMZEGRC-UHFFFAOYSA-N
XLogP7.37
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.00
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[6-Chloro-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 117728367
4-(5-chloro-2-fluoropyridin-3-yl)-2-(morpholin-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 122585583
4-[3-[5-(4-Chlorophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]quinolin-2-yl]morpholine
CID 127030091
4-[8-[4-(1-Methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]morpholine
CID 127043472
4-(4-Chlorophenyl)-2-(4-morpholinyl)-8-(1H-pyrazol-3-yl)-1,7-naphthyridine
CID 118869457
4-(2-chloropyridin-4-yl)-2-(morpholin-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869563
4-(2-chlorophenyl)-2-(morpholin-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118890825
US11529356, Example 354
CID 155382529
4-[1-(3-Chlorophenyl)-3-methylpyrazolo[4,5-c]quinolin-4-yl]morpholine
CID 13553503
4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine
CID 10119448
4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine
CID 10164799
2-Morpholin-4-yl-4-(3-trifluoromethyl-pyrazol-1-yl)-quinoline
CID 11660281

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine?
The IUPAC name of 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine (CID 158660328) is 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine.
What is the SMILES notation for 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine?
The canonical SMILES for 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine is FC(F)(F)c1ccn(-c2cc(Cl)nc3ccccc23)n1.FC(F)(F)c1ccn(-c2cc(N3CCOCC3)nc3ccccc23)n1.
What is the InChIKey of 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine?
The InChIKey is ICRDJWICMZEGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O.C13H7ClF3N3/c18-17(19,20)15-5-6-24(22-15)14-11-16(23-7-9-25-10-8-23)21-13-4-2-1-3-12(13)14;14-12-7-10(8-3-1-2-4-9(8)18-12)20-6-5-11(19-20)13(15,16)17/h1-6,11H,7-10H2;1-7H.
What are the key properties of 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine?
2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine has a molecular weight of 646.00 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine is sourced from PubChem (CID 158660328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).