3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C17H17ClN4O2S — CID 78815185

IUPAC3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)NC2(CCSC2)C1=O
InChIInChI=1S/C17H17ClN4O2S/c1-11-13(14(18)22(20-11)12-5-3-2-4-6-12)9-21-15(23)17(19-16(21)24)7-8-25-10-17/h2-6H,7-10H2,1H3,(H,19,24)
InChIKeyTUWCLLKRERHPJU-UHFFFAOYSA-N
MW376.87 g/mol
LogP2.76
Rot. Bonds3

About 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 78815185) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID78815185
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)NC2(CCSC2)C1=O
InChIInChI=1S/C17H17ClN4O2S/c1-11-13(14(18)22(20-11)12-5-3-2-4-6-12)9-21-15(23)17(19-16(21)24)7-8-25-10-17/h2-6H,7-10H2,1H3,(H,19,24)
InChIKeyTUWCLLKRERHPJU-UHFFFAOYSA-N
XLogP2.76
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.76
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 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 78815185) is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is Cc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)NC2(CCSC2)C1=O.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is TUWCLLKRERHPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-11-13(14(18)22(20-11)12-5-3-2-4-6-12)9-21-15(23)17(19-16(21)24)7-8-25-10-17/h2-6H,7-10H2,1H3,(H,19,24).
What are the key properties of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 376.87 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78815185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).