4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid

C25H18FN3O3 — CID 174062678

IUPAC4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid
SMILESCOc1c(-c2ccc(C(=O)O)cc2C)nc2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H18FN3O3/c1-13-9-15(25(30)31)5-8-18(13)23-24(32-2)22(14-3-6-17(26)7-4-14)19-10-16-12-27-29-20(16)11-21(19)28-23/h3-12H,1-2H3,(H,27,29)(H,30,31)
InChIKeyRLVCBSSARYEFAN-UHFFFAOYSA-N
MW427.44 g/mol
LogP5.60
Rot. Bonds4

About 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid

4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid (PubChem CID 174062678) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid
PubChem CID174062678
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid
SMILESCOc1c(-c2ccc(C(=O)O)cc2C)nc2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H18FN3O3/c1-13-9-15(25(30)31)5-8-18(13)23-24(32-2)22(14-3-6-17(26)7-4-14)19-10-16-12-27-29-20(16)11-21(19)28-23/h3-12H,1-2H3,(H,27,29)(H,30,31)
InChIKeyRLVCBSSARYEFAN-UHFFFAOYSA-N
XLogP5.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
CID 156879708
4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
CID 156879861
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
CID 156879828
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155318007
(2R)-2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]amino]propanoic acid
CID 156879875
2-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]oxy]benzoic acid
CID 156879476
4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155640255
4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285051
4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155318060
4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid
CID 156879497
4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285013
2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]phenyl]acetic acid
CID 166783430

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid (CID 174062678) is 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid is COc1c(-c2ccc(C(=O)O)cc2C)nc2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid?
The InChIKey is RLVCBSSARYEFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c1-13-9-15(25(30)31)5-8-18(13)23-24(32-2)22(14-3-6-17(26)7-4-14)19-10-16-12-27-29-20(16)11-21(19)28-23/h3-12H,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid?
4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid has a molecular weight of 427.44 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid is sourced from PubChem (CID 174062678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).