1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid

C18H25N5O3 — CID 56896379

IUPAC1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCOc1ncc(CN2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)cn1
InChIInChI=1S/C18H25N5O3/c1-13(2)15-4-7-23(21-15)18(16(24)25)5-8-22(9-6-18)12-14-10-19-17(26-3)20-11-14/h4,7,10-11,13H,5-6,8-9,12H2,1-3H3,(H,24,25)
InChIKeyRIWCDMXRRIKXNJ-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.88
Rot. Bonds6

About 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid

1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 56896379) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
PubChem CID56896379
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCOc1ncc(CN2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)cn1
InChIInChI=1S/C18H25N5O3/c1-13(2)15-4-7-23(21-15)18(16(24)25)5-8-22(9-6-18)12-14-10-19-17(26-3)20-11-14/h4,7,10-11,13H,5-6,8-9,12H2,1-3H3,(H,24,25)
InChIKeyRIWCDMXRRIKXNJ-UHFFFAOYSA-N
XLogP1.88
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid (CID 56896379) is 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid is COc1ncc(CN2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)cn1.
What is the InChIKey of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is RIWCDMXRRIKXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-13(2)15-4-7-23(21-15)18(16(24)25)5-8-22(9-6-18)12-14-10-19-17(26-3)20-11-14/h4,7,10-11,13H,5-6,8-9,12H2,1-3H3,(H,24,25).
What are the key properties of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56896379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).