3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide)

C115H104N30O21 — CID 158367427

About 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide)

3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide) (PubChem CID 158367427) has the molecular formula C115H104N30O21 and a molecular weight of 2242.29 g/mol. Its IUPAC name is 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide).

Molecular Properties

• Compound Name: 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide)
• PubChem CID: 158367427
• Molecular Formula: C115H104N30O21
• Molecular Weight: 2242.29 g/mol
• Exact Mass: 2240.80
• IUPAC Name: 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide)
• SMILES: CCc1cccc(/C=N/c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)c1.COc1ccc(/C=N/c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)cc1.COc1ccccc1/C=N/c1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)c1C(N)=O.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)cc1O
• InChI: InChI=1S/C20H19N5O3.3C19H17N5O4.2C19H17N5O3/c1-2-13-4-3-5-15(10-13)12-22-20-18(19(21)26)17(23-24-20)11-14-6-8-16(9-7-14)25(27)28;1-28-15-8-4-13(5-9-15)11-21-19-17(18(20)25)16(22-23-19)10-12-2-6-14(7-3-12)24(26)27;1-11-2-3-13(9-16(11)25)10-21-19-17(18(20)26)15(22-23-19)8-12-4-6-14(7-5-12)24(27)28;1-28-16-5-3-2-4-13(16)11-21-19-17(18(20)25)15(22-23-19)10-12-6-8-14(9-7-12)24(26)27;2*1-12-2-4-14(5-3-12)11-21-19-17(18(20)25)16(22-23-19)10-13-6-8-15(9-7-13)24(26)27/h3-10,12H,2,11H2,1H3,(H2,21,26)(H,23,24);2-9,11H,10H2,1H3,(H2,20,25)(H,22,23);2-7,9-10,25H,8H2,1H3,(H2,20,26)(H,22,23);2-9,11H,10H2,1H3,(H2,20,25)(H,22,23);2*2-9,11H,10H2,1H3,(H2,20,25)(H,22,23)/b22-12+;21-11+;21-10+;3*21-11+
• InChIKey: GUEVWOKYFDZSHW-BVNPZSMTSA-N
• XLogP: 17.76
• TPSA: 802.31 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 39
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2242.29
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide)?

The IUPAC name of 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide) (CID 158367427) is 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide).

What is the SMILES notation for 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide)?

The canonical SMILES for 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide) is CCc1cccc(/C=N/c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)c1.COc1ccc(/C=N/c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)cc1.COc1ccccc1/C=N/c1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)c1C(N)=O.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)cc1O.

What is the InChIKey of 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide)?

The InChIKey is GUEVWOKYFDZSHW-BVNPZSMTSA-N. The full InChI is InChI=1S/C20H19N5O3.3C19H17N5O4.2C19H17N5O3/c1-2-13-4-3-5-15(10-13)12-22-20-18(19(21)26)17(23-24-20)11-14-6-8-16(9-7-14)25(27)28;1-28-15-8-4-13(5-9-15)11-21-19-17(18(20)25)16(22-23-19)10-12-2-6-14(7-3-12)24(26)27;1-11-2-3-13(9-16(11)25)10-21-19-17(18(20)26)15(22-23-19)8-12-4-6-14(7-5-12)24(27)28;1-28-16-5-3-2-4-13(16)11-21-19-17(18(20)25)15(22-23-19)10-12-6-8-14(9-7-12)24(26)27;2*1-12-2-4-14(5-3-12)11-21-19-17(18(20)25)16(22-23-19)10-13-6-8-15(9-7-13)24(26)27/h3-10,12H,2,11H2,1H3,(H2,21,26)(H,23,24);2-9,11H,10H2,1H3,(H2,20,25)(H,22,23);2-7,9-10,25H,8H2,1H3,(H2,20,26)(H,22,23);2-9,11H,10H2,1H3,(H2,20,25)(H,22,23);2*2-9,11H,10H2,1H3,(H2,20,25)(H,22,23)/b22-12+;21-11+;21-10+;3*21-11+.

What are the key properties of 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide)?

3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide) has a molecular weight of 2242.29 g/mol, XLogP of 17.76, 39 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-ethylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(3-hydroxy-4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(2-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;3-[(4-methoxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;bis(3-[(4-methylphenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide) is sourced from PubChem (CID 158367427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).