9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline

C22H13Cl2F4N5O — CID 155151951

IUPAC9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline
SMILESCC(Oc1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H13Cl2F4N5O/c1-9(18-12(23)2-3-13(25)20(18)24)34-17-6-16(11-8-30-33-21(11)22(26,27)28)31-15-5-4-14-10(19(15)17)7-29-32-14/h2-9H,1H3,(H,29,32)(H,30,33)
InChIKeyOJZDHLVPKLYSJL-UHFFFAOYSA-N
MW510.28 g/mol
LogP7.11
Rot. Bonds4

About 9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline

9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline (PubChem CID 155151951) has the molecular formula C22H13Cl2F4N5O and a molecular weight of 510.28 g/mol. Its IUPAC name is 9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline.

Molecular Properties

Compound Name9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline
PubChem CID155151951
Molecular FormulaC22H13Cl2F4N5O
Molecular Weight510.28 g/mol
Exact Mass509.04
IUPAC Name9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline
SMILESCC(Oc1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H13Cl2F4N5O/c1-9(18-12(23)2-3-13(25)20(18)24)34-17-6-16(11-8-30-33-21(11)22(26,27)28)31-15-5-4-14-10(19(15)17)7-29-32-14/h2-9H,1H3,(H,29,32)(H,30,33)
InChIKeyOJZDHLVPKLYSJL-UHFFFAOYSA-N
XLogP7.11
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.28
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline?
The IUPAC name of 9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline (CID 155151951) is 9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline.
What is the SMILES notation for 9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline?
The canonical SMILES for 9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline is CC(Oc1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline?
The InChIKey is OJZDHLVPKLYSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F4N5O/c1-9(18-12(23)2-3-13(25)20(18)24)34-17-6-16(11-8-30-33-21(11)22(26,27)28)31-15-5-4-14-10(19(15)17)7-29-32-14/h2-9H,1H3,(H,29,32)(H,30,33).
What are the key properties of 9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline?
9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline has a molecular weight of 510.28 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline is sourced from PubChem (CID 155151951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).