[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

C22H25N5O — CID 95188705

IUPAC[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2CCC[C@H](c3[nH]ncc3-c3ccccc3)C2)n1
InChIInChI=1S/C22H25N5O/c1-15(2)21-23-11-10-19(25-21)22(28)27-12-6-9-17(14-27)20-18(13-24-26-20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,17H,6,9,12,14H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyXEFUWBUTJLSJKN-KRWDZBQOSA-N
MW375.48 g/mol
LogP4.01
Rot. Bonds4

About [(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (PubChem CID 95188705) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is [(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
PubChem CID95188705
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2CCC[C@H](c3[nH]ncc3-c3ccccc3)C2)n1
InChIInChI=1S/C22H25N5O/c1-15(2)21-23-11-10-19(25-21)22(28)27-12-6-9-17(14-27)20-18(13-24-26-20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,17H,6,9,12,14H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyXEFUWBUTJLSJKN-KRWDZBQOSA-N
XLogP4.01
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of [(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (CID 95188705) is [(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is CC(C)c1nccc(C(=O)N2CCC[C@H](c3[nH]ncc3-c3ccccc3)C2)n1.
What is the InChIKey of [(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The InChIKey is XEFUWBUTJLSJKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N5O/c1-15(2)21-23-11-10-19(25-21)22(28)27-12-6-9-17(14-27)20-18(13-24-26-20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,17H,6,9,12,14H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of [(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone has a molecular weight of 375.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 95188705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).