2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid

C19H27N3O3 — CID 19500151

IUPAC2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCCC(NC(=O)c1ccn(CC(=O)O)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O3/c1-2-16(19-8-12-5-13(9-19)7-14(6-12)10-19)20-18(25)15-3-4-22(21-15)11-17(23)24/h3-4,12-14,16H,2,5-11H2,1H3,(H,20,25)(H,23,24)
InChIKeyJRCPXXUSGIAXAA-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.69
Rot. Bonds6

About 2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid

2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500151) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500151
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCCC(NC(=O)c1ccn(CC(=O)O)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O3/c1-2-16(19-8-12-5-13(9-19)7-14(6-12)10-19)20-18(25)15-3-4-22(21-15)11-17(23)24/h3-4,12-14,16H,2,5-11H2,1H3,(H,20,25)(H,23,24)
InChIKeyJRCPXXUSGIAXAA-UHFFFAOYSA-N
XLogP2.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid (CID 19500151) is 2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid is CCC(NC(=O)c1ccn(CC(=O)O)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is JRCPXXUSGIAXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-2-16(19-8-12-5-13(9-19)7-14(6-12)10-19)20-18(25)15-3-4-22(21-15)11-17(23)24/h3-4,12-14,16H,2,5-11H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid?
2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 345.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).