9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate

C24H30N2O3 — CID 67794220

IUPAC9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate
SMILESO.O=C(O)CCCCCCCCn1cc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H28N2O2.H2O/c27-23(28)17-11-3-1-2-4-12-18-26-19-22(20-13-7-5-8-14-20)24(25-26)21-15-9-6-10-16-21;/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,27,28);1H2
InChIKeyFWMFVMVEWRFDEJ-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.21
Rot. Bonds11

About 9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate

9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate (PubChem CID 67794220) has the molecular formula C24H30N2O3 and a molecular weight of 394.51 g/mol. Its IUPAC name is 9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate.

Molecular Properties

Compound Name9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate
PubChem CID67794220
Molecular FormulaC24H30N2O3
Molecular Weight394.51 g/mol
Exact Mass394.23
IUPAC Name9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate
SMILESO.O=C(O)CCCCCCCCn1cc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H28N2O2.H2O/c27-23(28)17-11-3-1-2-4-12-18-26-19-22(20-13-7-5-8-14-20)24(25-26)21-15-9-6-10-16-21;/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,27,28);1H2
InChIKeyFWMFVMVEWRFDEJ-UHFFFAOYSA-N
XLogP5.21
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate?
The IUPAC name of 9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate (CID 67794220) is 9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate.
What is the SMILES notation for 9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate?
The canonical SMILES for 9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate is O.O=C(O)CCCCCCCCn1cc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate?
The InChIKey is FWMFVMVEWRFDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2.H2O/c27-23(28)17-11-3-1-2-4-12-18-26-19-22(20-13-7-5-8-14-20)24(25-26)21-15-9-6-10-16-21;/h5-10,13-16,19H,1-4,11-12,17-18H2,(H,27,28);1H2.
What are the key properties of 9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate?
9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate has a molecular weight of 394.51 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-diphenylpyrazol-1-yl)nonanoic acid;hydrate is sourced from PubChem (CID 67794220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).