2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid

C18H23N3O3 — CID 72887997

IUPAC2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid
SMILESCc1ccc(C(C(=O)O)N2CCC(CO)CC2)c(-n2cccn2)c1
InChIInChI=1S/C18H23N3O3/c1-13-3-4-15(16(11-13)21-8-2-7-19-21)17(18(23)24)20-9-5-14(12-22)6-10-20/h2-4,7-8,11,14,17,22H,5-6,9-10,12H2,1H3,(H,23,24)
InChIKeyICVCFWKDRZMYRE-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.01
Rot. Bonds5

About 2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid

2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid (PubChem CID 72887997) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid
PubChem CID72887997
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid
SMILESCc1ccc(C(C(=O)O)N2CCC(CO)CC2)c(-n2cccn2)c1
InChIInChI=1S/C18H23N3O3/c1-13-3-4-15(16(11-13)21-8-2-7-19-21)17(18(23)24)20-9-5-14(12-22)6-10-20/h2-4,7-8,11,14,17,22H,5-6,9-10,12H2,1H3,(H,23,24)
InChIKeyICVCFWKDRZMYRE-UHFFFAOYSA-N
XLogP2.01
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid?
The IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid (CID 72887997) is 2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid.
What is the SMILES notation for 2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid?
The canonical SMILES for 2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid is Cc1ccc(C(C(=O)O)N2CCC(CO)CC2)c(-n2cccn2)c1.
What is the InChIKey of 2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid?
The InChIKey is ICVCFWKDRZMYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-3-4-15(16(11-13)21-8-2-7-19-21)17(18(23)24)20-9-5-14(12-22)6-10-20/h2-4,7-8,11,14,17,22H,5-6,9-10,12H2,1H3,(H,23,24).
What are the key properties of 2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid?
2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid has a molecular weight of 329.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid is sourced from PubChem (CID 72887997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).