4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one

C15H15ClN4O5S — CID 135653586

IUPAC4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN4O5S/c1-9-12(7-17-10-2-3-13(16)14(6-10)20(22)23)15(21)19(18-9)11-4-5-26(24,25)8-11/h2-3,6-7,11,18H,4-5,8H2,1H3/b17-7+
InChIKeyBTBCSZKGEGNLRW-REZTVBANSA-N
MW398.83 g/mol
LogP2.16
Rot. Bonds4

About 4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one

4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135653586) has the molecular formula C15H15ClN4O5S and a molecular weight of 398.83 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID135653586
Molecular FormulaC15H15ClN4O5S
Molecular Weight398.83 g/mol
Exact Mass398.05
IUPAC Name4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN4O5S/c1-9-12(7-17-10-2-3-13(16)14(6-10)20(22)23)15(21)19(18-9)11-4-5-26(24,25)8-11/h2-3,6-7,11,18H,4-5,8H2,1H3/b17-7+
InChIKeyBTBCSZKGEGNLRW-REZTVBANSA-N
XLogP2.16
TPSA127.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (CID 135653586) is 4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is BTBCSZKGEGNLRW-REZTVBANSA-N. The full InChI is InChI=1S/C15H15ClN4O5S/c1-9-12(7-17-10-2-3-13(16)14(6-10)20(22)23)15(21)19(18-9)11-4-5-26(24,25)8-11/h2-3,6-7,11,18H,4-5,8H2,1H3/b17-7+.
What are the key properties of 4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 398.83 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135653586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).