2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C18H21N3O4 — CID 119072511

IUPAC2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(O)c(C(=O)N2CCCC(c3ccn(CC(=O)O)n3)C2)c1
InChIInChI=1S/C18H21N3O4/c1-12-4-5-16(22)14(9-12)18(25)20-7-2-3-13(10-20)15-6-8-21(19-15)11-17(23)24/h4-6,8-9,13,22H,2-3,7,10-11H2,1H3,(H,23,24)
InChIKeyMVTAYKOTYSDNEN-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.00
Rot. Bonds4

About 2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 119072511) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID119072511
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(O)c(C(=O)N2CCCC(c3ccn(CC(=O)O)n3)C2)c1
InChIInChI=1S/C18H21N3O4/c1-12-4-5-16(22)14(9-12)18(25)20-7-2-3-13(10-20)15-6-8-21(19-15)11-17(23)24/h4-6,8-9,13,22H,2-3,7,10-11H2,1H3,(H,23,24)
InChIKeyMVTAYKOTYSDNEN-UHFFFAOYSA-N
XLogP2.00
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 119072511) is 2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is Cc1ccc(O)c(C(=O)N2CCCC(c3ccn(CC(=O)O)n3)C2)c1.
What is the InChIKey of 2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is MVTAYKOTYSDNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-4-5-16(22)14(9-12)18(25)20-7-2-3-13(10-20)15-6-8-21(19-15)11-17(23)24/h4-6,8-9,13,22H,2-3,7,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119072511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).