2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C21H25N7O2 — CID 111850452

IUPAC2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H25N7O2/c1-22-21(25-15-14-23-19-5-2-3-6-20(19)28(29)30)24-13-11-17-7-9-18(10-8-17)27-16-4-12-26-27/h2-10,12,16,23H,11,13-15H2,1H3,(H2,22,24,25)
InChIKeyPLFRIUYPAGBUFE-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.60
Rot. Bonds9

About 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111850452) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111850452
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H25N7O2/c1-22-21(25-15-14-23-19-5-2-3-6-20(19)28(29)30)24-13-11-17-7-9-18(10-8-17)27-16-4-12-26-27/h2-10,12,16,23H,11,13-15H2,1H3,(H2,22,24,25)
InChIKeyPLFRIUYPAGBUFE-UHFFFAOYSA-N
XLogP2.60
TPSA109.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.60
H-Bond Donors ≤ 53
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': 'imine_2', '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

2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
CID 111864080
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111379646
2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111178156
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111863731
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111181463
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863406
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111633128

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111850452) is 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is C/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is PLFRIUYPAGBUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-22-21(25-15-14-23-19-5-2-3-6-20(19)28(29)30)24-13-11-17-7-9-18(10-8-17)27-16-4-12-26-27/h2-10,12,16,23H,11,13-15H2,1H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 407.48 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111850452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).