1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

C15H20N6O2 — CID 56863447

IUPAC1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESCCc1cc(CN2CCN(c3ncccn3)CC2C(=O)O)[nH]n1
InChIInChI=1S/C15H20N6O2/c1-2-11-8-12(19-18-11)9-20-6-7-21(10-13(20)14(22)23)15-16-4-3-5-17-15/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,18,19)(H,22,23)
InChIKeyROMPTYSZTLYZAC-UHFFFAOYSA-N
MW316.37 g/mol
LogP0.54
Rot. Bonds5

About 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (PubChem CID 56863447) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
PubChem CID56863447
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESCCc1cc(CN2CCN(c3ncccn3)CC2C(=O)O)[nH]n1
InChIInChI=1S/C15H20N6O2/c1-2-11-8-12(19-18-11)9-20-6-7-21(10-13(20)14(22)23)15-16-4-3-5-17-15/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,18,19)(H,22,23)
InChIKeyROMPTYSZTLYZAC-UHFFFAOYSA-N
XLogP0.54
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95509884
(2S)-1-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 98769766
(2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 98771763
1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 56878669
(2R)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95555168
(2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 98771759
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
(2S)-4-benzyl-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]morpholine-2-carboxamide
CID 95775991
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110773513
(2R)-1-[3-(2-methoxyphenyl)propanoyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95550232
2-ethoxy-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
CID 60793288
(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid
CID 95200887

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (CID 56863447) is 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is CCc1cc(CN2CCN(c3ncccn3)CC2C(=O)O)[nH]n1.
What is the InChIKey of 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The InChIKey is ROMPTYSZTLYZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-2-11-8-12(19-18-11)9-20-6-7-21(10-13(20)14(22)23)15-16-4-3-5-17-15/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,18,19)(H,22,23).
What are the key properties of 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid has a molecular weight of 316.37 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 56863447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).