2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C16H23IN6O2 — CID 111952904

IUPAC2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C16H22N6O2.HI/c1-11-15(12(2)21(4)20-11)10-19-16(17-3)18-9-13-6-5-7-14(8-13)22(23)24;/h5-8H,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyGQRZHPVLBARACF-UHFFFAOYSA-N
MW458.30 g/mol
LogP2.43
Rot. Bonds5

About 2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952904) has the molecular formula C16H23IN6O2 and a molecular weight of 458.30 g/mol. Its IUPAC name is 2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111952904
Molecular FormulaC16H23IN6O2
Molecular Weight458.30 g/mol
Exact Mass458.09
IUPAC Name2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C16H22N6O2.HI/c1-11-15(12(2)21(4)20-11)10-19-16(17-3)18-9-13-6-5-7-14(8-13)22(23)24;/h5-8H,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyGQRZHPVLBARACF-UHFFFAOYSA-N
XLogP2.43
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(3-methylphenyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111899836
N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111951132
N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111951162
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782290
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950686
2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981698
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951869
3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951587
1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 110966032
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111938597
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111876205

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952904) is 2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc([N+](=O)[O-])c1)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of 2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is GQRZHPVLBARACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2.HI/c1-11-15(12(2)21(4)20-11)10-19-16(17-3)18-9-13-6-5-7-14(8-13)22(23)24;/h5-8H,9-10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 458.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).