6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid

C23H21ClF3N3O2 — CID 122454725

IUPAC6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCCCC3)nc1
InChIInChI=1S/C23H21ClF3N3O2/c24-18-8-5-7-17(23(25,26)27)16(18)12-19-15-6-3-1-2-4-9-20(15)30(29-19)21-11-10-14(13-28-21)22(31)32/h5,7-8,10-11,13H,1-4,6,9,12H2,(H,31,32)
InChIKeyVPISCYRQIHAEDY-UHFFFAOYSA-N
MW463.89 g/mol
LogP5.89
Rot. Bonds4

About 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid

6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 122454725) has the molecular formula C23H21ClF3N3O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID122454725
Molecular FormulaC23H21ClF3N3O2
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC Name6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCCCC3)nc1
InChIInChI=1S/C23H21ClF3N3O2/c24-18-8-5-7-17(23(25,26)27)16(18)12-19-15-6-3-1-2-4-9-20(15)30(29-19)21-11-10-14(13-28-21)22(31)32/h5,7-8,10-11,13H,1-4,6,9,12H2,(H,31,32)
InChIKeyVPISCYRQIHAEDY-UHFFFAOYSA-N
XLogP5.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.89
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 122454725) is 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCCCC3)nc1.
What is the InChIKey of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is VPISCYRQIHAEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2/c24-18-8-5-7-17(23(25,26)27)16(18)12-19-15-6-3-1-2-4-9-20(15)30(29-19)21-11-10-14(13-28-21)22(31)32/h5,7-8,10-11,13H,1-4,6,9,12H2,(H,31,32).
What are the key properties of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid?
6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 463.89 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 122454725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).