N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide

C20H17N5O4 — CID 6862318

IUPACN-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C20H17N5O4/c1-29-19-10-3-2-6-14(19)8-5-11-21-24-20(26)18-13-17(22-23-18)15-7-4-9-16(12-15)25(27)28/h2-13H,1H3,(H,22,23)(H,24,26)/b8-5+,21-11+
InChIKeyBROVGHOBXDWSTP-JPDQMXGXSA-N
MW391.39 g/mol
LogP3.42
Rot. Bonds7

About N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide

N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6862318) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID6862318
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC NameN-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C20H17N5O4/c1-29-19-10-3-2-6-14(19)8-5-11-21-24-20(26)18-13-17(22-23-18)15-7-4-9-16(12-15)25(27)28/h2-13H,1H3,(H,22,23)(H,24,26)/b8-5+,21-11+
InChIKeyBROVGHOBXDWSTP-JPDQMXGXSA-N
XLogP3.42
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 760982
N'-[(4-methoxyphenyl)acetyl]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 833279
5-(4-Methoxyphenyl)-1H-pyrazole-3-carboxylic acid hydrazide
CID 801126
N'-(2-HO-3-Methoxybenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135423289
(Z)-N'-(1-(3-hydroxyphenyl)ethylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 5920316
N'-[(E)-{4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl}methylidene]-1H-pyrazole-3-carbohydrazide
CID 6864531
(E)-3-methyl-N'-((5-(3-nitrophenyl)furan-2-yl)methylene)-1H-pyrazole-5-carbohydrazide
CID 6882215
3-tert-butyl-N'-{(E)-[5-(2-nitrophenyl)furan-2-yl]methylidene}-1H-pyrazole-5-carbohydrazide
CID 6882958
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(4-nitrophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6888879
N'-[1-(2-hydroxyphenyl)ethylidene]-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135425009
N'-[(E)-(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135521412
N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 6880667

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 6862318) is N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is COc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is BROVGHOBXDWSTP-JPDQMXGXSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-29-19-10-3-2-6-14(19)8-5-11-21-24-20(26)18-13-17(22-23-18)15-7-4-9-16(12-15)25(27)28/h2-13H,1H3,(H,22,23)(H,24,26)/b8-5+,21-11+.
What are the key properties of N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6862318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).