4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid

C18H22N4O4 — CID 122131210

IUPAC4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid
SMILESCc1cnn(C2(C(=O)O)CCN(C(=O)c3onc4c3CCCC4)CC2)c1
InChIInChI=1S/C18H22N4O4/c1-12-10-19-22(11-12)18(17(24)25)6-8-21(9-7-18)16(23)15-13-4-2-3-5-14(13)20-26-15/h10-11H,2-9H2,1H3,(H,24,25)
InChIKeyYQQKGFWOTSXNOL-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.77
Rot. Bonds3

About 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid

4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid (PubChem CID 122131210) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid
PubChem CID122131210
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid
SMILESCc1cnn(C2(C(=O)O)CCN(C(=O)c3onc4c3CCCC4)CC2)c1
InChIInChI=1S/C18H22N4O4/c1-12-10-19-22(11-12)18(17(24)25)6-8-21(9-7-18)16(23)15-13-4-2-3-5-14(13)20-26-15/h10-11H,2-9H2,1H3,(H,24,25)
InChIKeyYQQKGFWOTSXNOL-UHFFFAOYSA-N
XLogP1.77
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid (CID 122131210) is 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid is Cc1cnn(C2(C(=O)O)CCN(C(=O)c3onc4c3CCCC4)CC2)c1.
What is the InChIKey of 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is YQQKGFWOTSXNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12-10-19-22(11-12)18(17(24)25)6-8-21(9-7-18)16(23)15-13-4-2-3-5-14(13)20-26-15/h10-11H,2-9H2,1H3,(H,24,25).
What are the key properties of 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid?
4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 122131210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).