[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

C21H22N4O6S — CID 30288599

IUPAC[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCc1cc(C)n(CCCNC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C21H22N4O6S/c1-15-13-16(2)24(23-15)12-4-11-22-21(26)17-7-9-19(10-8-17)31-32(29,30)20-6-3-5-18(14-20)25(27)28/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,22,26)
InChIKeyIWAHFCXGZSTVKI-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.00
Rot. Bonds9

About [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 30288599) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID30288599
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCc1cc(C)n(CCCNC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C21H22N4O6S/c1-15-13-16(2)24(23-15)12-4-11-22-21(26)17-7-9-19(10-8-17)31-32(29,30)20-6-3-5-18(14-20)25(27)28/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,22,26)
InChIKeyIWAHFCXGZSTVKI-UHFFFAOYSA-N
XLogP3.00
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19293636
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide
CID 87021338
[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55335789
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
4-[(2,6-dimethylphenoxy)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293754
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19293688
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
CID 19293707
3,4-dichloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 30954663
4-[(3-chlorophenoxy)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293748

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 30288599) is [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate is Cc1cc(C)n(CCCNC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)n1.
What is the InChIKey of [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is IWAHFCXGZSTVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-15-13-16(2)24(23-15)12-4-11-22-21(26)17-7-9-19(10-8-17)31-32(29,30)20-6-3-5-18(14-20)25(27)28/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,22,26).
What are the key properties of [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 458.50 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 30288599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).