2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid

C19H26N2O2 — CID 19881316

IUPAC2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid
SMILESCCCCCCCc1ccc(-c2[nH]ncc2C(C)C(=O)O)cc1
InChIInChI=1S/C19H26N2O2/c1-3-4-5-6-7-8-15-9-11-16(12-10-15)18-17(13-20-21-18)14(2)19(22)23/h9-14H,3-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGJHHKLBKXMUKGL-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.78
Rot. Bonds9

About 2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid

2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid (PubChem CID 19881316) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid
PubChem CID19881316
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid
SMILESCCCCCCCc1ccc(-c2[nH]ncc2C(C)C(=O)O)cc1
InChIInChI=1S/C19H26N2O2/c1-3-4-5-6-7-8-15-9-11-16(12-10-15)18-17(13-20-21-18)14(2)19(22)23/h9-14H,3-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGJHHKLBKXMUKGL-UHFFFAOYSA-N
XLogP4.78
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate
CID 15728898
ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate
CID 67915974
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
4-(4-dodecylphenyl)benzoic acid
CID 3092136
3-[5-(4-butylphenyl)-1H-pyrazol-4-yl]propanehydrazide
CID 15728883
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-(4-octylphenoxy)propanoic acid
CID 158773320
2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid
CID 57112804
1-(5-phenyl-1H-pyrazol-4-yl)hexan-1-amine
CID 122552660
sodium 4-decylbenzoate
CID 68743346
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid (CID 19881316) is 2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid is CCCCCCCc1ccc(-c2[nH]ncc2C(C)C(=O)O)cc1.
What is the InChIKey of 2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is GJHHKLBKXMUKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-3-4-5-6-7-8-15-9-11-16(12-10-15)18-17(13-20-21-18)14(2)19(22)23/h9-14H,3-8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid?
2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 314.43 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 19881316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).