5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole

C17H12ClN3O2 — CID 91927842

IUPAC5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole
SMILESO=[N+]([O-])/C=C/c1c(-c2ccccc2)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C17H12ClN3O2/c18-17-15(11-12-20(22)23)16(13-7-3-1-4-8-13)19-21(17)14-9-5-2-6-10-14/h1-12H/b12-11+
InChIKeyBMAOKAPDKDAQAN-VAWYXSNFSA-N
MW325.76 g/mol
LogP4.44
Rot. Bonds4

About 5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole

5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole (PubChem CID 91927842) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole.

Molecular Properties

Compound Name5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole
PubChem CID91927842
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole
SMILESO=[N+]([O-])/C=C/c1c(-c2ccccc2)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C17H12ClN3O2/c18-17-15(11-12-20(22)23)16(13-7-3-1-4-8-13)19-21(17)14-9-5-2-6-10-14/h1-12H/b12-11+
InChIKeyBMAOKAPDKDAQAN-VAWYXSNFSA-N
XLogP4.44
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-chloro-1,3-diphenylpyrazole-4-carbaldehyde
CID 736659
(E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 56602053
5-chloro-1-phenyl-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 86037887
5-chloro-4-methyl-1,3-diphenylpyrazole
CID 104847504
5-chloro-4-nitro-1-phenylpyrazole
CID 105481380
5-chloro-1-(2-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 43328214
5-chloro-3-phenyl-1-pyrazin-2-ylpyrazole-4-carbaldehyde
CID 81042710
3-(5-chloro-1,3-diphenylpyrazol-4-yl)propan-1-ol
CID 170887609
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
[(E)-2-nitroethenyl]benzene
CID 5284459
5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde
CID 4268250
ethyl 2-(5-chloro-1,3-diphenylpyrazol-4-yl)acetate
CID 54099322

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole?
The IUPAC name of 5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole (CID 91927842) is 5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole.
What is the SMILES notation for 5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole?
The canonical SMILES for 5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole is O=[N+]([O-])/C=C/c1c(-c2ccccc2)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole?
The InChIKey is BMAOKAPDKDAQAN-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c18-17-15(11-12-20(22)23)16(13-7-3-1-4-8-13)19-21(17)14-9-5-2-6-10-14/h1-12H/b12-11+.
What are the key properties of 5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole?
5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole has a molecular weight of 325.76 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(E)-2-nitroethenyl]-1,3-diphenylpyrazole is sourced from PubChem (CID 91927842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).