5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole

C20H22N4O4S — CID 9036331

IUPAC5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole
SMILESCc1cc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C20H22N4O4S/c1-14(2)23-20(9-11-21-23)22-15(3)13-17(16(22)4)10-12-29(27,28)19-7-5-18(6-8-19)24(25)26/h5-14H,1-4H3/b12-10+
InChIKeyGOUWYLJFEMIYQQ-ZRDIBKRKSA-N
MW414.49 g/mol
LogP4.22
Rot. Bonds6

About 5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole

5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole (PubChem CID 9036331) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole
PubChem CID9036331
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole
SMILESCc1cc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C20H22N4O4S/c1-14(2)23-20(9-11-21-23)22-15(3)13-17(16(22)4)10-12-29(27,28)19-7-5-18(6-8-19)24(25)26/h5-14H,1-4H3/b12-10+
InChIKeyGOUWYLJFEMIYQQ-ZRDIBKRKSA-N
XLogP4.22
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 39966500
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8994501
N-cyclopropyl-N'-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]oxamide
CID 9352763
1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036138
1-fluoro-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036054
(Z)-1-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028575
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036040
1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036121
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
CID 9036037
2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine
CID 16781407
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide
CID 154774772
2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036194

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole?
The IUPAC name of 5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole (CID 9036331) is 5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole?
The canonical SMILES for 5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole is Cc1cc(/C=C/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccnn1C(C)C.
What is the InChIKey of 5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole?
The InChIKey is GOUWYLJFEMIYQQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-14(2)23-20(9-11-21-23)22-15(3)13-17(16(22)4)10-12-29(27,28)19-7-5-18(6-8-19)24(25)26/h5-14H,1-4H3/b12-10+.
What are the key properties of 5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole?
5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole has a molecular weight of 414.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 9036331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).