3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one

C24H28N6O — CID 110236140

IUPAC3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC1c1[nH]ncc1-c1ccnc(N2CCCC2)n1
InChIInChI=1S/C24H28N6O/c31-22(11-10-18-7-2-1-3-8-18)30-16-6-9-21(30)23-19(17-26-28-23)20-12-13-25-24(27-20)29-14-4-5-15-29/h1-3,7-8,12-13,17,21H,4-6,9-11,14-16H2,(H,26,28)
InChIKeyYFCMJXSZZMULJV-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.76
Rot. Bonds6

About 3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one

3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 110236140) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID110236140
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC1c1[nH]ncc1-c1ccnc(N2CCCC2)n1
InChIInChI=1S/C24H28N6O/c31-22(11-10-18-7-2-1-3-8-18)30-16-6-9-21(30)23-19(17-26-28-23)20-12-13-25-24(27-20)29-14-4-5-15-29/h1-3,7-8,12-13,17,21H,4-6,9-11,14-16H2,(H,26,28)
InChIKeyYFCMJXSZZMULJV-UHFFFAOYSA-N
XLogP3.76
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 92574725
(3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 92599438
2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 110224791
1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110224806
2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92560656
2-(3-methylphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92560655
2-hydroxy-1-[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92577895
4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 93240387
1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 95817732
3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 125022280
2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92565994
1-[4-(5-cyclohexyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 118741386

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one (CID 110236140) is 3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCCC1c1[nH]ncc1-c1ccnc(N2CCCC2)n1.
What is the InChIKey of 3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is YFCMJXSZZMULJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c31-22(11-10-18-7-2-1-3-8-18)30-16-6-9-21(30)23-19(17-26-28-23)20-12-13-25-24(27-20)29-14-4-5-15-29/h1-3,7-8,12-13,17,21H,4-6,9-11,14-16H2,(H,26,28).
What are the key properties of 3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one?
3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110236140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).