2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one

C15H18N8O2 — CID 59603599

IUPAC2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESCOC[C@H]1CCCN1c1cc(-n2[nH]cc(-n3ccnn3)c2=O)ncn1
InChIInChI=1S/C15H18N8O2/c1-25-9-11-3-2-5-21(11)13-7-14(17-10-16-13)23-15(24)12(8-19-23)22-6-4-18-20-22/h4,6-8,10-11,19H,2-3,5,9H2,1H3/t11-/m1/s1
InChIKeySMCJESFBWLSDKT-LLVKDONJSA-N
MW342.36 g/mol
LogP0.15
Rot. Bonds5

About 2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one

2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one (PubChem CID 59603599) has the molecular formula C15H18N8O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
PubChem CID59603599
Molecular FormulaC15H18N8O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESCOC[C@H]1CCCN1c1cc(-n2[nH]cc(-n3ccnn3)c2=O)ncn1
InChIInChI=1S/C15H18N8O2/c1-25-9-11-3-2-5-21(11)13-7-14(17-10-16-13)23-15(24)12(8-19-23)22-6-4-18-20-22/h4,6-8,10-11,19H,2-3,5,9H2,1H3/t11-/m1/s1
InChIKeySMCJESFBWLSDKT-LLVKDONJSA-N
XLogP0.15
TPSA106.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(6-cyclopropylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one;hydrochloride
CID 68751782
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 59603622
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one;hydrochloride
CID 67456106
2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 143687150
4-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidine
CID 173471259
[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride
CID 67456812
1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
CID 95764100
3-[2-(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one
CID 596226
4-(2-ethylpyrrolidin-1-yl)-6-fluoropyrimidine
CID 115416581
4-chloro-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 129320611
6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129495333
4-[2-(fluoromethyl)pyrrolidin-1-yl]-6-methylpyrimidine
CID 126792369

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one (CID 59603599) is 2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one is COC[C@H]1CCCN1c1cc(-n2[nH]cc(-n3ccnn3)c2=O)ncn1.
What is the InChIKey of 2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The InChIKey is SMCJESFBWLSDKT-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N8O2/c1-25-9-11-3-2-5-21(11)13-7-14(17-10-16-13)23-15(24)12(8-19-23)22-6-4-18-20-22/h4,6-8,10-11,19H,2-3,5,9H2,1H3/t11-/m1/s1.
What are the key properties of 2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one has a molecular weight of 342.36 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 59603599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).