4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid

C16H22N6O3 — CID 56882390

IUPAC4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid
SMILESCc1cnn(C2(C(=O)O)CCN(C(=O)CCCn3cncn3)CC2)c1
InChIInChI=1S/C16H22N6O3/c1-13-9-18-22(10-13)16(15(24)25)4-7-20(8-5-16)14(23)3-2-6-21-12-17-11-19-21/h9-12H,2-8H2,1H3,(H,24,25)
InChIKeyNLTQILRNDQHZMY-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.67
Rot. Bonds6

About 4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid

4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid (PubChem CID 56882390) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid
PubChem CID56882390
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid
SMILESCc1cnn(C2(C(=O)O)CCN(C(=O)CCCn3cncn3)CC2)c1
InChIInChI=1S/C16H22N6O3/c1-13-9-18-22(10-13)16(15(24)25)4-7-20(8-5-16)14(23)3-2-6-21-12-17-11-19-21/h9-12H,2-8H2,1H3,(H,24,25)
InChIKeyNLTQILRNDQHZMY-UHFFFAOYSA-N
XLogP0.67
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid (CID 56882390) is 4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid is Cc1cnn(C2(C(=O)O)CCN(C(=O)CCCn3cncn3)CC2)c1.
What is the InChIKey of 4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid?
The InChIKey is NLTQILRNDQHZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-13-9-18-22(10-13)16(15(24)25)4-7-20(8-5-16)14(23)3-2-6-21-12-17-11-19-21/h9-12H,2-8H2,1H3,(H,24,25).
What are the key properties of 4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid?
4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56882390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).