5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one

C22H25N5O2 — CID 95207070

IUPAC5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1ncc(C(=O)N2CCC[C@H](c3[nH]ncc3-c3ccccc3)C2)c(=O)[nH]1
InChIInChI=1S/C22H25N5O2/c1-14(2)20-23-11-18(21(28)25-20)22(29)27-10-6-9-16(13-27)19-17(12-24-26-19)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,16H,6,9-10,13H2,1-2H3,(H,24,26)(H,23,25,28)/t16-/m0/s1
InChIKeyPQHFWLUPXGBKSX-INIZCTEOSA-N
MW391.48 g/mol
LogP3.30
Rot. Bonds4

About 5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one

5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 95207070) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID95207070
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1ncc(C(=O)N2CCC[C@H](c3[nH]ncc3-c3ccccc3)C2)c(=O)[nH]1
InChIInChI=1S/C22H25N5O2/c1-14(2)20-23-11-18(21(28)25-20)22(29)27-10-6-9-16(13-27)19-17(12-24-26-19)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,16H,6,9-10,13H2,1-2H3,(H,24,26)(H,23,25,28)/t16-/m0/s1
InChIKeyPQHFWLUPXGBKSX-INIZCTEOSA-N
XLogP3.30
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one (CID 95207070) is 5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1ncc(C(=O)N2CCC[C@H](c3[nH]ncc3-c3ccccc3)C2)c(=O)[nH]1.
What is the InChIKey of 5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is PQHFWLUPXGBKSX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-14(2)20-23-11-18(21(28)25-20)22(29)27-10-6-9-16(13-27)19-17(12-24-26-19)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,16H,6,9-10,13H2,1-2H3,(H,24,26)(H,23,25,28)/t16-/m0/s1.
What are the key properties of 5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 391.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 95207070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).