1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid

C19H27N5O2 — CID 56891273

IUPAC1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCCc1nccc(CN2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)n1
InChIInChI=1S/C19H27N5O2/c1-4-17-20-9-5-15(21-17)13-23-11-7-19(8-12-23,18(25)26)24-10-6-16(22-24)14(2)3/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,25,26)
InChIKeyZIURRIHBHKVXQE-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.43
Rot. Bonds6

About 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid

1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 56891273) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
PubChem CID56891273
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCCc1nccc(CN2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)n1
InChIInChI=1S/C19H27N5O2/c1-4-17-20-9-5-15(21-17)13-23-11-7-19(8-12-23,18(25)26)24-10-6-16(22-24)14(2)3/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,25,26)
InChIKeyZIURRIHBHKVXQE-UHFFFAOYSA-N
XLogP2.43
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid (CID 56891273) is 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid is CCc1nccc(CN2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)n1.
What is the InChIKey of 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is ZIURRIHBHKVXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-4-17-20-9-5-15(21-17)13-23-11-7-19(8-12-23,18(25)26)24-10-6-16(22-24)14(2)3/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,25,26).
What are the key properties of 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 357.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56891273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).