1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

C24H25N7O — CID 72943654

IUPAC1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1
InChIInChI=1S/C24H25N7O/c1-17(32)30-8-4-7-23(16-30)31-15-22(13-28-31)20-10-25-24(26-11-20)19-6-3-5-18(9-19)21-12-27-29(2)14-21/h3,5-6,9-15,23H,4,7-8,16H2,1-2H3/t23-/m1/s1
InChIKeyKJTBHSRNBSOMFM-HSZRJFAPSA-N
MW427.51 g/mol
LogP3.59
Rot. Bonds4

About 1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 72943654) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID72943654
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1
InChIInChI=1S/C24H25N7O/c1-17(32)30-8-4-7-23(16-30)31-15-22(13-28-31)20-10-25-24(26-11-20)19-6-3-5-18(9-19)21-12-27-29(2)14-21/h3,5-6,9-15,23H,4,7-8,16H2,1-2H3/t23-/m1/s1
InChIKeyKJTBHSRNBSOMFM-HSZRJFAPSA-N
XLogP3.59
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 72943654) is 1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1.
What is the InChIKey of 1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is KJTBHSRNBSOMFM-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25N7O/c1-17(32)30-8-4-7-23(16-30)31-15-22(13-28-31)20-10-25-24(26-11-20)19-6-3-5-18(9-19)21-12-27-29(2)14-21/h3,5-6,9-15,23H,4,7-8,16H2,1-2H3/t23-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 427.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72943654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).