ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole

C14H17N3O2 — CID 145381536

IUPACethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole
SMILESC/C=C/c1ccn(-c2ccc([N+](=O)[O-])cc2)n1.CC
InChIInChI=1S/C12H11N3O2.C2H6/c1-2-3-10-8-9-14(13-10)11-4-6-12(7-5-11)15(16)17;1-2/h2-9H,1H3;1-2H3/b3-2+;
InChIKeyREPRIFULXCIMRM-SQQVDAMQSA-N
MW259.31 g/mol
LogP3.84
Rot. Bonds3

About ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole

ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole (PubChem CID 145381536) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole.

Molecular Properties

Compound Nameethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole
PubChem CID145381536
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole
SMILESC/C=C/c1ccn(-c2ccc([N+](=O)[O-])cc2)n1.CC
InChIInChI=1S/C12H11N3O2.C2H6/c1-2-3-10-8-9-14(13-10)11-4-6-12(7-5-11)15(16)17;1-2/h2-9H,1H3;1-2H3/b3-2+;
InChIKeyREPRIFULXCIMRM-SQQVDAMQSA-N
XLogP3.84
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.84
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

3-(chloromethyl)-1-(4-nitrophenyl)pyrazole
CID 13384024
N-[1-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 14615578
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione
CID 142748550
3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole
CID 57242464
4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
CID 139674879
N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 43501192
N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 142748580
6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid
CID 142748593
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
N-[2-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 120827751
N-[2-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole?
The IUPAC name of ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole (CID 145381536) is ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole.
What is the SMILES notation for ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole?
The canonical SMILES for ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole is C/C=C/c1ccn(-c2ccc([N+](=O)[O-])cc2)n1.CC.
What is the InChIKey of ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole?
The InChIKey is REPRIFULXCIMRM-SQQVDAMQSA-N. The full InChI is InChI=1S/C12H11N3O2.C2H6/c1-2-3-10-8-9-14(13-10)11-4-6-12(7-5-11)15(16)17;1-2/h2-9H,1H3;1-2H3/b3-2+;.
What are the key properties of ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole?
ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole has a molecular weight of 259.31 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole is sourced from PubChem (CID 145381536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).