3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid

C17H23N3O3 — CID 19489971

IUPAC3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O3/c21-15(22)2-4-20-14(1-3-18-20)16(23)19-17-8-11-5-12(9-17)7-13(6-11)10-17/h1,3,11-13H,2,4-10H2,(H,19,23)(H,21,22)
InChIKeyVBSDETASVNGVFM-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.06
Rot. Bonds5

About 3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid

3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 19489971) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid
PubChem CID19489971
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O3/c21-15(22)2-4-20-14(1-3-18-20)16(23)19-17-8-11-5-12(9-17)7-13(6-11)10-17/h1,3,11-13H,2,4-10H2,(H,19,23)(H,21,22)
InChIKeyVBSDETASVNGVFM-UHFFFAOYSA-N
XLogP2.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid (CID 19489971) is 3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid is O=C(O)CCn1nccc1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is VBSDETASVNGVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-15(22)2-4-20-14(1-3-18-20)16(23)19-17-8-11-5-12(9-17)7-13(6-11)10-17/h1,3,11-13H,2,4-10H2,(H,19,23)(H,21,22).
What are the key properties of 3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid?
3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 317.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-adamantylcarbamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19489971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).