5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid

C15H17N3O3 — CID 141299942

IUPAC5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2)c1NCC1CCCO1
InChIInChI=1S/C15H17N3O3/c19-15(20)13-10-17-18(11-5-2-1-3-6-11)14(13)16-9-12-7-4-8-21-12/h1-3,5-6,10,12,16H,4,7-9H2,(H,19,20)
InChIKeyNESNSSULJYYQIR-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.16
Rot. Bonds5

About 5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid

5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 141299942) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid
PubChem CID141299942
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2)c1NCC1CCCO1
InChIInChI=1S/C15H17N3O3/c19-15(20)13-10-17-18(11-5-2-1-3-6-11)14(13)16-9-12-7-4-8-21-12/h1-3,5-6,10,12,16H,4,7-9H2,(H,19,20)
InChIKeyNESNSSULJYYQIR-UHFFFAOYSA-N
XLogP2.16
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-1-phenyltetrazol-5-amine
CID 8001539
4-(oxolan-2-ylmethylamino)quinoline-3-carboxylic acid
CID 61339890
(5-ethyl-1-phenylpyrazol-4-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55583502
5-methyl-1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 42818052
5-benzamido-1-phenylpyrazole-4-carboxylic acid
CID 16638016
1-(4-bromophenyl)-5-methyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 46642626
6-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyridazine-3-carboxamide
CID 31883567
3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 129033643
N-[[(2S)-oxolan-2-yl]methyl]-2-(5-oxo-4-phenyltetrazol-1-yl)acetamide
CID 9379923
N-(oxolan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109252363
6-[[(2S)-oxolan-2-yl]methylamino]pyridine-2-carboxylic acid
CID 94378458
6-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1H-pyrimidine-5-carboxylic acid
CID 99869074

Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid (CID 141299942) is 5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccccc2)c1NCC1CCCO1.
What is the InChIKey of 5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is NESNSSULJYYQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-15(20)13-10-17-18(11-5-2-1-3-6-11)14(13)16-9-12-7-4-8-21-12/h1-3,5-6,10,12,16H,4,7-9H2,(H,19,20).
What are the key properties of 5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid?
5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 141299942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).