1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid

C18H23N3O4 — CID 120630128

IUPAC1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCCCCOCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C18H23N3O4/c1-2-3-4-10-25-13-17(22)19-12-14-6-5-7-15(11-14)21-9-8-16(20-21)18(23)24/h5-9,11H,2-4,10,12-13H2,1H3,(H,19,22)(H,23,24)
InChIKeyXMONYXXJXGJOSP-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.39
Rot. Bonds10

About 1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120630128) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120630128
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCCCCOCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C18H23N3O4/c1-2-3-4-10-25-13-17(22)19-12-14-6-5-7-15(11-14)21-9-8-16(20-21)18(23)24/h5-9,11H,2-4,10,12-13H2,1H3,(H,19,22)(H,23,24)
InChIKeyXMONYXXJXGJOSP-UHFFFAOYSA-N
XLogP2.39
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629976
1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629957
1-[3-[[(2-cyclopentyloxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629445
1-[3-[(3-ethylpentanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629691
1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630057
1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629288
1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629364
1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629562
1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629660
1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630002
1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629644
1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629410

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid (CID 120630128) is 1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid is CCCCCOCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1.
What is the InChIKey of 1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is XMONYXXJXGJOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-2-3-4-10-25-13-17(22)19-12-14-6-5-7-15(11-14)21-9-8-16(20-21)18(23)24/h5-9,11H,2-4,10,12-13H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120630128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).