2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid

C17H24N2O2 — CID 3161842

IUPAC2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid
SMILESCc1n[nH]c(C)c1C12CC3CC(CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C17H24N2O2/c1-10-15(11(2)19-18-10)17-6-12-3-13(7-17)5-16(4-12,9-17)8-14(20)21/h12-13H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBXGTVFWQTAHJCR-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.34
Rot. Bonds3

About 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid

2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid (PubChem CID 3161842) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid
PubChem CID3161842
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid
SMILESCc1n[nH]c(C)c1C12CC3CC(CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C17H24N2O2/c1-10-15(11(2)19-18-10)17-6-12-3-13(7-17)5-16(4-12,9-17)8-14(20)21/h12-13H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBXGTVFWQTAHJCR-UHFFFAOYSA-N
XLogP3.34
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid (CID 3161842) is 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid is Cc1n[nH]c(C)c1C12CC3CC(CC(CC(=O)O)(C3)C1)C2.
What is the InChIKey of 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid?
The InChIKey is BXGTVFWQTAHJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-10-15(11(2)19-18-10)17-6-12-3-13(7-17)5-16(4-12,9-17)8-14(20)21/h12-13H,3-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid?
2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid has a molecular weight of 288.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid is sourced from PubChem (CID 3161842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).