3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid

C19H23N3O4 — CID 119212253

IUPAC3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)C2CCOCC2)nn1-c1ccccc1
InChIInChI=1S/C19H23N3O4/c1-14-13-17(20-22(14)16-5-3-2-4-6-16)19(25)21(10-7-18(23)24)15-8-11-26-12-9-15/h2-6,13,15H,7-12H2,1H3,(H,23,24)
InChIKeyBEFFLMASDKBXKV-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.28
Rot. Bonds6

About 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid

3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid (PubChem CID 119212253) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
PubChem CID119212253
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)C2CCOCC2)nn1-c1ccccc1
InChIInChI=1S/C19H23N3O4/c1-14-13-17(20-22(14)16-5-3-2-4-6-16)19(25)21(10-7-18(23)24)15-8-11-26-12-9-15/h2-6,13,15H,7-12H2,1H3,(H,23,24)
InChIKeyBEFFLMASDKBXKV-UHFFFAOYSA-N
XLogP2.28
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid (CID 119212253) is 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid is Cc1cc(C(=O)N(CCC(=O)O)C2CCOCC2)nn1-c1ccccc1.
What is the InChIKey of 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The InChIKey is BEFFLMASDKBXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-14-13-17(20-22(14)16-5-3-2-4-6-16)19(25)21(10-7-18(23)24)15-8-11-26-12-9-15/h2-6,13,15H,7-12H2,1H3,(H,23,24).
What are the key properties of 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 119212253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).