2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid

C15H18N2O4 — CID 103377817

IUPAC2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid
SMILESCC(O)C(C)OC(C(=O)O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H18N2O4/c1-10(18)11(2)21-14(15(19)20)12-8-16-17(9-12)13-6-4-3-5-7-13/h3-11,14,18H,1-2H3,(H,19,20)
InChIKeyZIDYTRZQHNMBTH-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.78
Rot. Bonds6

About 2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid

2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid (PubChem CID 103377817) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid
PubChem CID103377817
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid
SMILESCC(O)C(C)OC(C(=O)O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H18N2O4/c1-10(18)11(2)21-14(15(19)20)12-8-16-17(9-12)13-6-4-3-5-7-13/h3-11,14,18H,1-2H3,(H,19,20)
InChIKeyZIDYTRZQHNMBTH-UHFFFAOYSA-N
XLogP1.78
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-phenylpyrazol-4-yl)methanediol
CID 70397428
2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 79367084
2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 62398863
(3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 63650204
ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate
CID 79367477
methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate
CID 81471467
N-methoxy-1-(1-phenylpyrazol-4-yl)ethanamine
CID 82706482
2-chloro-N,N-dimethyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 62225528
2-hydroxy-3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanamide
CID 106171896
methyl (3R)-3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 29059511
methyl 3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 43147874
2-[1-(1-phenylpyrazol-4-yl)ethylamino]acetamide
CID 81470640

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid (CID 103377817) is 2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid is CC(O)C(C)OC(C(=O)O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid?
The InChIKey is ZIDYTRZQHNMBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(18)11(2)21-14(15(19)20)12-8-16-17(9-12)13-6-4-3-5-7-13/h3-11,14,18H,1-2H3,(H,19,20).
What are the key properties of 2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid?
2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid has a molecular weight of 290.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 103377817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).