(5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione

C16H17ClN4O3 — CID 97090162

IUPAC(5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
SMILESCOc1ccc(CN2C(=O)N[C@@](C)(c3cnn(C)c3)C2=O)c(Cl)c1
InChIInChI=1S/C16H17ClN4O3/c1-16(11-7-18-20(2)9-11)14(22)21(15(23)19-16)8-10-4-5-12(24-3)6-13(10)17/h4-7,9H,8H2,1-3H3,(H,19,23)/t16-/m0/s1
InChIKeyHDUUISHRLRIQIO-INIZCTEOSA-N
MW348.79 g/mol
LogP2.05
Rot. Bonds4

About (5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione

(5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione (PubChem CID 97090162) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is (5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
PubChem CID97090162
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name(5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
SMILESCOc1ccc(CN2C(=O)N[C@@](C)(c3cnn(C)c3)C2=O)c(Cl)c1
InChIInChI=1S/C16H17ClN4O3/c1-16(11-7-18-20(2)9-11)14(22)21(15(23)19-16)8-10-4-5-12(24-3)6-13(10)17/h4-7,9H,8H2,1-3H3,(H,19,23)/t16-/m0/s1
InChIKeyHDUUISHRLRIQIO-INIZCTEOSA-N
XLogP2.05
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione (CID 97090162) is (5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione is COc1ccc(CN2C(=O)N[C@@](C)(c3cnn(C)c3)C2=O)c(Cl)c1.
What is the InChIKey of (5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione?
The InChIKey is HDUUISHRLRIQIO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-16(11-7-18-20(2)9-11)14(22)21(15(23)19-16)8-10-4-5-12(24-3)6-13(10)17/h4-7,9H,8H2,1-3H3,(H,19,23)/t16-/m0/s1.
What are the key properties of (5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione?
(5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione has a molecular weight of 348.79 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 97090162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).