1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid

C17H19N3O4 — CID 120629410

IUPAC1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(CNC(=O)C3CCCCO3)c2)n1
InChIInChI=1S/C17H19N3O4/c21-16(15-6-1-2-9-24-15)18-11-12-4-3-5-13(10-12)20-8-7-14(19-20)17(22)23/h3-5,7-8,10,15H,1-2,6,9,11H2,(H,18,21)(H,22,23)
InChIKeyINISXOHIQDXDRH-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.76
Rot. Bonds5

About 1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120629410) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120629410
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(CNC(=O)C3CCCCO3)c2)n1
InChIInChI=1S/C17H19N3O4/c21-16(15-6-1-2-9-24-15)18-11-12-4-3-5-13(10-12)20-8-7-14(19-20)17(22)23/h3-5,7-8,10,15H,1-2,6,9,11H2,(H,18,21)(H,22,23)
InChIKeyINISXOHIQDXDRH-UHFFFAOYSA-N
XLogP1.76
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629616
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163
1-[3-[[(1-propanoylpiperidine-2-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629457
1-[3-[[(2-cyclopentyloxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629445
1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629660
1-[3-[(3-ethylpentanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629691
N-[[3-(hydroxymethyl)phenyl]methyl]oxolane-2-carboxamide
CID 63311174
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-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630128
N-[(3-chlorophenyl)methyl]oxolane-2-carboxamide
CID 2971265
1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629244

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid (CID 120629410) is 1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cccc(CNC(=O)C3CCCCO3)c2)n1.
What is the InChIKey of 1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is INISXOHIQDXDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-16(15-6-1-2-9-24-15)18-11-12-4-3-5-13(10-12)20-8-7-14(19-20)17(22)23/h3-5,7-8,10,15H,1-2,6,9,11H2,(H,18,21)(H,22,23).
What are the key properties of 1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120629410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).