ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate

C21H29N5O4 — CID 135885876

IUPACethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)CC1
InChIInChI=1S/C21H29N5O4/c1-5-30-20(29)16-8-10-25(11-9-16)19(28)7-6-17-14(3)24-26(15(17)4)21-22-13(2)12-18(27)23-21/h12,16H,5-11H2,1-4H3,(H,22,23,27)
InChIKeyXRYWIJHCJZTWAU-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.62
Rot. Bonds6

About ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 135885876) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate
PubChem CID135885876
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Nameethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)CC1
InChIInChI=1S/C21H29N5O4/c1-5-30-20(29)16-8-10-25(11-9-16)19(28)7-6-17-14(3)24-26(15(17)4)21-22-13(2)12-18(27)23-21/h12,16H,5-11H2,1-4H3,(H,22,23,27)
InChIKeyXRYWIJHCJZTWAU-UHFFFAOYSA-N
XLogP1.62
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate (CID 135885876) is ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)CC1.
What is the InChIKey of ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is XRYWIJHCJZTWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-5-30-20(29)16-8-10-25(11-9-16)19(28)7-6-17-14(3)24-26(15(17)4)21-22-13(2)12-18(27)23-21/h12,16H,5-11H2,1-4H3,(H,22,23,27).
What are the key properties of ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 135885876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).