(2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

C17H22N6O2 — CID 98771763

IUPAC(2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESCn1ncc(CN2CCN(c3ncccn3)C[C@H]2C(=O)O)c1C1CC1
InChIInChI=1S/C17H22N6O2/c1-21-15(12-3-4-12)13(9-20-21)10-22-7-8-23(11-14(22)16(24)25)17-18-5-2-6-19-17/h2,5-6,9,12,14H,3-4,7-8,10-11H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyAWOKSSWRDRNCOV-AWEZNQCLSA-N
MW342.40 g/mol
LogP0.86
Rot. Bonds5

About (2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

(2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (PubChem CID 98771763) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
PubChem CID98771763
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESCn1ncc(CN2CCN(c3ncccn3)C[C@H]2C(=O)O)c1C1CC1
InChIInChI=1S/C17H22N6O2/c1-21-15(12-3-4-12)13(9-20-21)10-22-7-8-23(11-14(22)16(24)25)17-18-5-2-6-19-17/h2,5-6,9,12,14H,3-4,7-8,10-11H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyAWOKSSWRDRNCOV-AWEZNQCLSA-N
XLogP0.86
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid with MolForge

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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
1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 56878669
N-cyclopropyl-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 136568183
1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 56863447
3-(5-cyclopropyl-1-methylpyrazol-4-yl)propanoic acid
CID 83830722
1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95870310
1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]piperazine
CID 56881894
1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908943
(5-cyclopropyl-1-methylpyrazol-4-yl)methanamine;dihydrochloride
CID 171340448
(3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50965664
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (CID 98771763) is (2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is Cn1ncc(CN2CCN(c3ncccn3)C[C@H]2C(=O)O)c1C1CC1.
What is the InChIKey of (2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The InChIKey is AWOKSSWRDRNCOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-21-15(12-3-4-12)13(9-20-21)10-22-7-8-23(11-14(22)16(24)25)17-18-5-2-6-19-17/h2,5-6,9,12,14H,3-4,7-8,10-11H2,1H3,(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
(2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 98771763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).