2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C25H30N6O — CID 110224791

IUPAC2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCC(c3[nH]ncc3-c3ccnc(N4CCCC4)n3)C2)cc1
InChIInChI=1S/C25H30N6O/c1-18-6-8-19(9-7-18)15-23(32)31-14-4-5-20(17-31)24-21(16-27-29-24)22-10-11-26-25(28-22)30-12-2-3-13-30/h6-11,16,20H,2-5,12-15,17H2,1H3,(H,27,29)
InChIKeyLLINJPSTTJGPEM-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.72
Rot. Bonds5

About 2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 110224791) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID110224791
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCC(c3[nH]ncc3-c3ccnc(N4CCCC4)n3)C2)cc1
InChIInChI=1S/C25H30N6O/c1-18-6-8-19(9-7-18)15-23(32)31-14-4-5-20(17-31)24-21(16-27-29-24)22-10-11-26-25(28-22)30-12-2-3-13-30/h6-11,16,20H,2-5,12-15,17H2,1H3,(H,27,29)
InChIKeyLLINJPSTTJGPEM-UHFFFAOYSA-N
XLogP3.72
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110224806
4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 92556274
4-[5-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 92574725
4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 92572816
1-[4-(5-cyclohexyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 118741386
4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 93240387
2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-4-amine
CID 95197091
5-[2-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 95216679
3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 110236140
2-(4-fluorophenyl)-1-[3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 135719726
[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 56741838
N-[3-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-oxopropyl]acetamide
CID 70731856

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 110224791) is 2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is Cc1ccc(CC(=O)N2CCCC(c3[nH]ncc3-c3ccnc(N4CCCC4)n3)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is LLINJPSTTJGPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-18-6-8-19(9-7-18)15-23(32)31-14-4-5-20(17-31)24-21(16-27-29-24)22-10-11-26-25(28-22)30-12-2-3-13-30/h6-11,16,20H,2-5,12-15,17H2,1H3,(H,27,29).
What are the key properties of 2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 430.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110224791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).