3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid

C14H17N3O3 — CID 136931921

IUPAC3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)[nH]n2)ccc(O)c1CN(C)C
InChIInChI=1S/C14H17N3O3/c1-8-9(11-6-12(14(19)20)16-15-11)4-5-13(18)10(8)7-17(2)3/h4-6,18H,7H2,1-3H3,(H,15,16)(H,19,20)
InChIKeyQQMZKVZZPGIMTR-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.85
Rot. Bonds4

About 3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid

3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 136931921) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID136931921
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)[nH]n2)ccc(O)c1CN(C)C
InChIInChI=1S/C14H17N3O3/c1-8-9(11-6-12(14(19)20)16-15-11)4-5-13(18)10(8)7-17(2)3/h4-6,18H,7H2,1-3H3,(H,15,16)(H,19,20)
InChIKeyQQMZKVZZPGIMTR-UHFFFAOYSA-N
XLogP1.85
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid (CID 136931921) is 3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid is Cc1c(-c2cc(C(=O)O)[nH]n2)ccc(O)c1CN(C)C.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is QQMZKVZZPGIMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8-9(11-6-12(14(19)20)16-15-11)4-5-13(18)10(8)7-17(2)3/h4-6,18H,7H2,1-3H3,(H,15,16)(H,19,20).
What are the key properties of 3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid?
3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136931921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).