1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

C22H24N4O2 — CID 95216001

IUPAC1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)C(=O)c3cccn3C)C2)cc1
InChIInChI=1S/C22H24N4O2/c1-15-7-9-16(10-8-15)18-13-23-24-20(18)17-5-3-12-26(14-17)22(28)21(27)19-6-4-11-25(19)2/h4,6-11,13,17H,3,5,12,14H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyBXGDTPXZFOTADG-KRWDZBQOSA-N
MW376.46 g/mol
LogP3.31
Rot. Bonds4

About 1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (PubChem CID 95216001) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
PubChem CID95216001
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)C(=O)c3cccn3C)C2)cc1
InChIInChI=1S/C22H24N4O2/c1-15-7-9-16(10-8-15)18-13-23-24-20(18)17-5-3-12-26(14-17)22(28)21(27)19-6-4-11-25(19)2/h4,6-11,13,17H,3,5,12,14H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyBXGDTPXZFOTADG-KRWDZBQOSA-N
XLogP3.31
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-methyl-1-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 56746262
[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95208493
2-amino-2-methyl-1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 95196951
[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 56748606
(2-cyclopropylpyrimidin-5-yl)-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95223415
[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 56741838
(1-methylimidazo[2,1-e]pyrazol-7-yl)-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95213744
1-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 56738196
[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95221804
(5-hydroxy-2-pyridinyl)-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 56740484
3-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56756479
1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione
CID 95209428

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (CID 95216001) is 1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)C(=O)c3cccn3C)C2)cc1.
What is the InChIKey of 1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The InChIKey is BXGDTPXZFOTADG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15-7-9-16(10-8-15)18-13-23-24-20(18)17-5-3-12-26(14-17)22(28)21(27)19-6-4-11-25(19)2/h4,6-11,13,17H,3,5,12,14H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione has a molecular weight of 376.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 95216001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).