2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one

C17H23N5O2 — CID 136696802

IUPAC2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCCCc1cc(C(=O)N2CCC[C@H](c3cc(=O)[nH]c(C)n3)C2)n[nH]1
InChIInChI=1S/C17H23N5O2/c1-3-5-13-8-15(21-20-13)17(24)22-7-4-6-12(10-22)14-9-16(23)19-11(2)18-14/h8-9,12H,3-7,10H2,1-2H3,(H,20,21)(H,18,19,23)/t12-/m0/s1
InChIKeyBFMCHQMKVRGGNO-LBPRGKRZSA-N
MW329.40 g/mol
LogP1.77
Rot. Bonds4

About 2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one

2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136696802) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136696802
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCCCc1cc(C(=O)N2CCC[C@H](c3cc(=O)[nH]c(C)n3)C2)n[nH]1
InChIInChI=1S/C17H23N5O2/c1-3-5-13-8-15(21-20-13)17(24)22-7-4-6-12(10-22)14-9-16(23)19-11(2)18-14/h8-9,12H,3-7,10H2,1-2H3,(H,20,21)(H,18,19,23)/t12-/m0/s1
InChIKeyBFMCHQMKVRGGNO-LBPRGKRZSA-N
XLogP1.77
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one (CID 136696802) is 2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one is CCCc1cc(C(=O)N2CCC[C@H](c3cc(=O)[nH]c(C)n3)C2)n[nH]1.
What is the InChIKey of 2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is BFMCHQMKVRGGNO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-3-5-13-8-15(21-20-13)17(24)22-7-4-6-12(10-22)14-9-16(23)19-11(2)18-14/h8-9,12H,3-7,10H2,1-2H3,(H,20,21)(H,18,19,23)/t12-/m0/s1.
What are the key properties of 2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 329.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3S)-1-(5-propyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136696802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).