(3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one

C26H31N5O2 — CID 124973738

IUPAC(3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)[C@@H](C)Cn2cccn2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H31N5O2/c1-3-14-29-16-17-31(25(32)20(2)19-30-15-4-11-28-30)24(26(29)33)18-21-5-7-22(8-6-21)23-9-12-27-13-10-23/h4-13,15,20,24H,3,14,16-19H2,1-2H3/t20-,24+/m0/s1
InChIKeyKMDUMPHHIGEXHO-GBXCKJPGSA-N
MW445.57 g/mol
LogP3.27
Rot. Bonds8

About (3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one

(3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 124973738) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID124973738
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)[C@@H](C)Cn2cccn2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H31N5O2/c1-3-14-29-16-17-31(25(32)20(2)19-30-15-4-11-28-30)24(26(29)33)18-21-5-7-22(8-6-21)23-9-12-27-13-10-23/h4-13,15,20,24H,3,14,16-19H2,1-2H3/t20-,24+/m0/s1
InChIKeyKMDUMPHHIGEXHO-GBXCKJPGSA-N
XLogP3.27
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250558
(3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124985501
4-(cyclobutanecarbonyl)-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250581
(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[(4-phenylphenyl)methyl]-1-propylpiperazin-2-one
CID 95811704
3-[(4-phenylphenyl)methyl]-1-propyl-4-[3-(tetrazol-1-yl)propanoyl]piperazin-2-one
CID 110250354
(3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95812143
4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250582
(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95812001
4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230537
(6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587097
4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250406
(3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811815

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 124973738) is (3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is CCCN1CCN(C(=O)[C@@H](C)Cn2cccn2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O.
What is the InChIKey of (3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is KMDUMPHHIGEXHO-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-14-29-16-17-31(25(32)20(2)19-30-15-4-11-28-30)24(26(29)33)18-21-5-7-22(8-6-21)23-9-12-27-13-10-23/h4-13,15,20,24H,3,14,16-19H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of (3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 445.57 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124973738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).