methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate

C13H16N4O2 — CID 61381005

IUPACmethyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ncccn2)c1C
InChIInChI=1S/C13H16N4O2/c1-9-11(5-6-12(18)19-3)10(2)17(16-9)13-14-7-4-8-15-13/h4,7-8H,5-6H2,1-3H3
InChIKeyBTWLPVZIVQRPHU-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.38
Rot. Bonds4

About methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate

methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate (PubChem CID 61381005) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate
PubChem CID61381005
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Namemethyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ncccn2)c1C
InChIInChI=1S/C13H16N4O2/c1-9-11(5-6-12(18)19-3)10(2)17(16-9)13-14-7-4-8-15-13/h4,7-8H,5-6H2,1-3H3
InChIKeyBTWLPVZIVQRPHU-UHFFFAOYSA-N
XLogP1.38
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate?
The IUPAC name of methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate (CID 61381005) is methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate?
The canonical SMILES for methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate is COC(=O)CCc1c(C)nn(-c2ncccn2)c1C.
What is the InChIKey of methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate?
The InChIKey is BTWLPVZIVQRPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-11(5-6-12(18)19-3)10(2)17(16-9)13-14-7-4-8-15-13/h4,7-8H,5-6H2,1-3H3.
What are the key properties of methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate?
methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate has a molecular weight of 260.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)propanoate is sourced from PubChem (CID 61381005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).