2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid

C12H13N3O2 — CID 165477117

IUPAC2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid
SMILESCn1ncc(N)c1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H13N3O2/c1-15-12(10(13)7-14-15)9-4-2-8(3-5-9)6-11(16)17/h2-5,7H,6,13H2,1H3,(H,16,17)
InChIKeyBVQDILCZDBICJH-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.30
Rot. Bonds3

About 2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid

2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid (PubChem CID 165477117) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid
PubChem CID165477117
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid
SMILESCn1ncc(N)c1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H13N3O2/c1-15-12(10(13)7-14-15)9-4-2-8(3-5-9)6-11(16)17/h2-5,7H,6,13H2,1H3,(H,16,17)
InChIKeyBVQDILCZDBICJH-UHFFFAOYSA-N
XLogP1.30
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methyl-5-phenylpyrazol-4-yl)acetic acid
CID 105469697
5-(4-chlorophenyl)-1-methylpyrazol-4-amine
CID 28803588
5-(4-fluorophenyl)-1-methylpyrazol-4-amine
CID 28803587
1-methyl-5-(4-methylsulfonylphenyl)pyrazol-4-amine
CID 83727845
5-(4-methoxyphenyl)-1-methylpyrazol-4-amine
CID 28803590
4-(4-amino-1-methylpyrazol-5-yl)-N,2-dimethylbenzamide
CID 165451779
2-[4-(1,5-dimethylpyrazol-4-yl)oxyphenyl]acetic acid
CID 115055262
5-[4-(aminomethyl)phenyl]-1-methylpyrazole-4-carbaldehyde
CID 174489258
2-[4-(4-hydroxyphenyl)-1-methylpyrazol-5-yl]acetic acid
CID 105423482
2-[4-[4-(aminomethyl)phenyl]phenyl]acetic acid
CID 1394294
1-methyl-5-(1-methylpyrazol-4-yl)pyrazol-4-amine
CID 165458025
2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70856580

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid (CID 165477117) is 2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid is Cn1ncc(N)c1-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid?
The InChIKey is BVQDILCZDBICJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15-12(10(13)7-14-15)9-4-2-8(3-5-9)6-11(16)17/h2-5,7H,6,13H2,1H3,(H,16,17).
What are the key properties of 2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid?
2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid has a molecular weight of 231.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-1-methylpyrazol-5-yl)phenyl]acetic acid is sourced from PubChem (CID 165477117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).