N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide

C22H23N5O4 — CID 6889041

IUPACN-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1
InChIInChI=1S/C22H23N5O4/c1-2-3-4-13-31-19-11-7-17(8-12-19)20-14-21(25-24-20)22(28)26-23-15-16-5-9-18(10-6-16)27(29)30/h5-12,14-15H,2-4,13H2,1H3,(H,24,25)(H,26,28)/b23-15+
InChIKeyZUDVOUDIWMDYNX-HZHRSRAPSA-N
MW421.46 g/mol
LogP4.32
Rot. Bonds10

About N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6889041) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID6889041
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1
InChIInChI=1S/C22H23N5O4/c1-2-3-4-13-31-19-11-7-17(8-12-19)20-14-21(25-24-20)22(28)26-23-15-16-5-9-18(10-6-16)27(29)30/h5-12,14-15H,2-4,13H2,1H3,(H,24,25)(H,26,28)/b23-15+
InChIKeyZUDVOUDIWMDYNX-HZHRSRAPSA-N
XLogP4.32
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6877912
N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888957
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6881094
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135547249
3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5342962
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261
N-[(4-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128451
3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5076714
3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1185193
N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3883803
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135641968

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide (CID 6889041) is N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide is CCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1.
What is the InChIKey of N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ZUDVOUDIWMDYNX-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-2-3-4-13-31-19-11-7-17(8-12-19)20-14-21(25-24-20)22(28)26-23-15-16-5-9-18(10-6-16)27(29)30/h5-12,14-15H,2-4,13H2,1H3,(H,24,25)(H,26,28)/b23-15+.
What are the key properties of N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6889041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).