3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C17H11Cl2N5O3 — CID 1128544

IUPAC3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C17H11Cl2N5O3/c18-11-3-6-13(14(19)7-11)15-8-16(22-21-15)17(25)23-20-9-10-1-4-12(5-2-10)24(26)27/h1-9H,(H,21,22)(H,23,25)
InChIKeyXKEFFBCCXXFRCW-UHFFFAOYSA-N
MW404.21 g/mol
LogP4.06
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 1128544) has the molecular formula C17H11Cl2N5O3 and a molecular weight of 404.21 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID1128544
Molecular FormulaC17H11Cl2N5O3
Molecular Weight404.21 g/mol
Exact Mass403.02
IUPAC Name3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C17H11Cl2N5O3/c18-11-3-6-13(14(19)7-11)15-8-16(22-21-15)17(25)23-20-9-10-1-4-12(5-2-10)24(26)27/h1-9H,(H,21,22)(H,23,25)
InChIKeyXKEFFBCCXXFRCW-UHFFFAOYSA-N
XLogP4.06
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5342962
3-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135547185
3-(2,4-dichlorophenyl)-N-[(4-ethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3438135
methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5445489
N-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 6862320
3-(2,5-dimethoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4270950
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261
3-(2-chlorophenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136851853
3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1185193
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 135842092
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889041
3-(4-chlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6091820

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 1128544) is 3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is XKEFFBCCXXFRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5O3/c18-11-3-6-13(14(19)7-11)15-8-16(22-21-15)17(25)23-20-9-10-1-4-12(5-2-10)24(26)27/h1-9H,(H,21,22)(H,23,25).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 404.21 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1128544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).