(E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine

C12H10N4O2 — CID 177383525

IUPAC(E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine
SMILESO=[N+]([O-])c1ccccc1/C=C/C=N/c1ccn[nH]1
InChIInChI=1S/C12H10N4O2/c17-16(18)11-6-2-1-4-10(11)5-3-8-13-12-7-9-14-15-12/h1-9H,(H,14,15)/b5-3+,13-8+
InChIKeyAXTPAARVULLKAR-WOXYBUCVSA-N
MW242.24 g/mol
LogP2.73
Rot. Bonds4

About (E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine

(E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine (PubChem CID 177383525) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is (E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine
PubChem CID177383525
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name(E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine
SMILESO=[N+]([O-])c1ccccc1/C=C/C=N/c1ccn[nH]1
InChIInChI=1S/C12H10N4O2/c17-16(18)11-6-2-1-4-10(11)5-3-8-13-12-7-9-14-15-12/h1-9H,(H,14,15)/b5-3+,13-8+
InChIKeyAXTPAARVULLKAR-WOXYBUCVSA-N
XLogP2.73
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
(E)-N-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-imine
CID 139070229
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 78460603
dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate
CID 90486703
2,3,4,5,6-pentafluoro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]aniline
CID 9466475
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline
CID 6892921
N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pyrazine-2-carboxamide
CID 6506022
3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione
CID 4511636
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 3096684
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
4-nitro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
CID 5385147

Frequently Asked Questions

What is the IUPAC name of (E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine?
The IUPAC name of (E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine (CID 177383525) is (E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine.
What is the SMILES notation for (E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine?
The canonical SMILES for (E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine is O=[N+]([O-])c1ccccc1/C=C/C=N/c1ccn[nH]1.
What is the InChIKey of (E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine?
The InChIKey is AXTPAARVULLKAR-WOXYBUCVSA-N. The full InChI is InChI=1S/C12H10N4O2/c17-16(18)11-6-2-1-4-10(11)5-3-8-13-12-7-9-14-15-12/h1-9H,(H,14,15)/b5-3+,13-8+.
What are the key properties of (E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine?
(E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine has a molecular weight of 242.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine is sourced from PubChem (CID 177383525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).