6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid

C27H26N2O2 — CID 15725723

IUPAC6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H26N2O2/c30-24(31)19-11-4-12-20-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(28-29)22-15-7-2-8-16-22/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,30,31)
InChIKeyFBBHAMVBCFFNLA-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.53
Rot. Bonds9

About 6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid

6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid (PubChem CID 15725723) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid
PubChem CID15725723
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H26N2O2/c30-24(31)19-11-4-12-20-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(28-29)22-15-7-2-8-16-22/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,30,31)
InChIKeyFBBHAMVBCFFNLA-UHFFFAOYSA-N
XLogP6.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate
CID 19982292
2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
CID 19982285
8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407
methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
CID 15725742
7-(4,5-diphenyltriazol-2-yl)heptanoic acid
CID 71344331
methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate
CID 54196470
3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid
CID 67794237
9-(4,5-diphenylpyrazol-1-yl)nonanoic acid
CID 10452166
7-(2,4,5-triphenylimidazol-1-yl)heptanoic acid
CID 22916430
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
1-hydroxy-3,4,5-triphenylpyrazole
CID 67794200

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid?
The IUPAC name of 6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid (CID 15725723) is 6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid?
The canonical SMILES for 6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid is O=C(O)CCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid?
The InChIKey is FBBHAMVBCFFNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c30-24(31)19-11-4-12-20-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(28-29)22-15-7-2-8-16-22/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,30,31).
What are the key properties of 6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid?
6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid has a molecular weight of 410.52 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid is sourced from PubChem (CID 15725723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).