(5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione

C17H20N4O2 — CID 75472637

IUPAC(5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione
SMILESCC(C)(C)[C@@H]1NC(=O)N(Cc2cccc(-n3cccn3)c2)C1=O
InChIInChI=1S/C17H20N4O2/c1-17(2,3)14-15(22)20(16(23)19-14)11-12-6-4-7-13(10-12)21-9-5-8-18-21/h4-10,14H,11H2,1-3H3,(H,19,23)/t14-/m1/s1
InChIKeyNLBNKHZDZNHQPO-CQSZACIVSA-N
MW312.37 g/mol
LogP2.34
Rot. Bonds3

About (5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione

(5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 75472637) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione
PubChem CID75472637
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione
SMILESCC(C)(C)[C@@H]1NC(=O)N(Cc2cccc(-n3cccn3)c2)C1=O
InChIInChI=1S/C17H20N4O2/c1-17(2,3)14-15(22)20(16(23)19-14)11-12-6-4-7-13(10-12)21-9-5-8-18-21/h4-10,14H,11H2,1-3H3,(H,19,23)/t14-/m1/s1
InChIKeyNLBNKHZDZNHQPO-CQSZACIVSA-N
XLogP2.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione
CID 165426894
(3-pyrazol-1-ylphenyl)methylazanium
CID 3258757
(3-pyrazol-1-ylphenyl)methanamine;hydrochloride
CID 52988138
(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72881211
4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 56888182
4-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]pyridine
CID 56913035
1-[(3-fluorophenyl)methyl]-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine
CID 56897722
methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate
CID 97151791
1-cyclopentyl-4-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane
CID 70735219
N-[(3-pyrazol-1-ylphenyl)methyl]cyclohexanamine
CID 62488878
6-(2,6-dimethoxyphenyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174685596
(1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133133632

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione (CID 75472637) is (5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione is CC(C)(C)[C@@H]1NC(=O)N(Cc2cccc(-n3cccn3)c2)C1=O.
What is the InChIKey of (5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is NLBNKHZDZNHQPO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-17(2,3)14-15(22)20(16(23)19-14)11-12-6-4-7-13(10-12)21-9-5-8-18-21/h4-10,14H,11H2,1-3H3,(H,19,23)/t14-/m1/s1.
What are the key properties of (5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione?
(5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 312.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-3-[(3-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75472637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).