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

C20H27N5O4 — CID 135885877

IUPACmethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)CC1
InChIInChI=1S/C20H27N5O4/c1-12-11-17(26)22-20(21-12)25-14(3)16(13(2)23-25)5-6-18(27)24-9-7-15(8-10-24)19(28)29-4/h11,15H,5-10H2,1-4H3,(H,21,22,26)
InChIKeyXZEIQWMTYPQOJP-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.23
Rot. Bonds5

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

methyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 135885877) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate
PubChem CID135885877
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Namemethyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)CC1
InChIInChI=1S/C20H27N5O4/c1-12-11-17(26)22-20(21-12)25-14(3)16(13(2)23-25)5-6-18(27)24-9-7-15(8-10-24)19(28)29-4/h11,15H,5-10H2,1-4H3,(H,21,22,26)
InChIKeyXZEIQWMTYPQOJP-UHFFFAOYSA-N
XLogP1.23
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate (CID 135885877) is methyl 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 methyl 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 methyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)CC1.
What is the InChIKey of methyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is XZEIQWMTYPQOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-12-11-17(26)22-20(21-12)25-14(3)16(13(2)23-25)5-6-18(27)24-9-7-15(8-10-24)19(28)29-4/h11,15H,5-10H2,1-4H3,(H,21,22,26).
What are the key properties of methyl 1-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoyl]piperidine-4-carboxylate?
methyl 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 401.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 135885877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).