1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

C30H23ClF3N3O2 — CID 5159785

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1C(c1cccc(Oc3ccccc3)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C30H23ClF3N3O2/c1-17-26-27(18-7-5-10-21(15-18)39-20-8-3-2-4-9-20)28-23(11-6-12-25(28)38)35-29(26)37(36-17)24-16-19(30(32,33)34)13-14-22(24)31/h2-5,7-10,13-16,27,35H,6,11-12H2,1H3
InChIKeyRURXUYFSTGZSBR-UHFFFAOYSA-N
MW549.98 g/mol
LogP8.21
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (PubChem CID 5159785) has the molecular formula C30H23ClF3N3O2 and a molecular weight of 549.98 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
PubChem CID5159785
Molecular FormulaC30H23ClF3N3O2
Molecular Weight549.98 g/mol
Exact Mass549.14
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1C(c1cccc(Oc3ccccc3)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C30H23ClF3N3O2/c1-17-26-27(18-7-5-10-21(15-18)39-20-8-3-2-4-9-20)28-23(11-6-12-25(28)38)35-29(26)37(36-17)24-16-19(30(32,33)34)13-14-22(24)31/h2-5,7-10,13-16,27,35H,6,11-12H2,1H3
InChIKeyRURXUYFSTGZSBR-UHFFFAOYSA-N
XLogP8.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.98
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (CID 5159785) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1C(c1cccc(Oc3ccccc3)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The InChIKey is RURXUYFSTGZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF3N3O2/c1-17-26-27(18-7-5-10-21(15-18)39-20-8-3-2-4-9-20)28-23(11-6-12-25(28)38)35-29(26)37(36-17)24-16-19(30(32,33)34)13-14-22(24)31/h2-5,7-10,13-16,27,35H,6,11-12H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one has a molecular weight of 549.98 g/mol, XLogP of 8.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 5159785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).