3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

C19H17N5O4 — CID 1243305

IUPAC3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NN=C(C)c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1
InChIInChI=1S/C19H17N5O4/c1-12(13-3-7-15(8-4-13)24(26)27)20-23-19(25)18-11-17(21-22-18)14-5-9-16(28-2)10-6-14/h3-11H,1-2H3,(H,21,22)(H,23,25)
InChIKeyMOERLWAIJPQGMH-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.15
Rot. Bonds6

About 3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 1243305) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID1243305
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NN=C(C)c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1
InChIInChI=1S/C19H17N5O4/c1-12(13-3-7-15(8-4-13)24(26)27)20-23-19(25)18-11-17(21-22-18)14-5-9-16(28-2)10-6-14/h3-11H,1-2H3,(H,21,22)(H,23,25)
InChIKeyMOERLWAIJPQGMH-UHFFFAOYSA-N
XLogP3.15
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.15
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

N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6105906
3-(4-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6382712
[4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 3524532
3-(3-nitrophenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3778659
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 136803463
N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869991
3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 4102387
3-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3879162
N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 4185393
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6116965
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135625926

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (CID 1243305) is 3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NN=C(C)c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is MOERLWAIJPQGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12(13-3-7-15(8-4-13)24(26)27)20-23-19(25)18-11-17(21-22-18)14-5-9-16(28-2)10-6-14/h3-11H,1-2H3,(H,21,22)(H,23,25).
What are the key properties of 3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 379.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1243305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).