3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid

C24H27F3N4O2 — CID 141267822

IUPAC3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCn1nc(-c2cc(-c3ccc(CCC(=O)O)cc3C(F)(F)F)n[nH]2)c2c1CC(C)(C)CC2
InChIInChI=1S/C24H27F3N4O2/c1-4-31-20-13-23(2,3)10-9-16(20)22(30-31)19-12-18(28-29-19)15-7-5-14(6-8-21(32)33)11-17(15)24(25,26)27/h5,7,11-12H,4,6,8-10,13H2,1-3H3,(H,28,29)(H,32,33)
InChIKeyJLIXFONVTLTEFC-UHFFFAOYSA-N
MW460.50 g/mol
LogP5.51
Rot. Bonds6

About 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid

3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 141267822) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID141267822
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCn1nc(-c2cc(-c3ccc(CCC(=O)O)cc3C(F)(F)F)n[nH]2)c2c1CC(C)(C)CC2
InChIInChI=1S/C24H27F3N4O2/c1-4-31-20-13-23(2,3)10-9-16(20)22(30-31)19-12-18(28-29-19)15-7-5-14(6-8-21(32)33)11-17(15)24(25,26)27/h5,7,11-12H,4,6,8-10,13H2,1-3H3,(H,28,29)(H,32,33)
InChIKeyJLIXFONVTLTEFC-UHFFFAOYSA-N
XLogP5.51
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid (CID 141267822) is 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid is CCn1nc(-c2cc(-c3ccc(CCC(=O)O)cc3C(F)(F)F)n[nH]2)c2c1CC(C)(C)CC2.
What is the InChIKey of 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is JLIXFONVTLTEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-4-31-20-13-23(2,3)10-9-16(20)22(30-31)19-12-18(28-29-19)15-7-5-14(6-8-21(32)33)11-17(15)24(25,26)27/h5,7,11-12H,4,6,8-10,13H2,1-3H3,(H,28,29)(H,32,33).
What are the key properties of 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid?
3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 460.50 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 141267822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).