2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C10H16F3IN6O2 — CID 109474234

IUPAC2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCn1cc([N+](=O)[O-])cn1)NCCC(F)(F)F.I
InChIInChI=1S/C10H15F3N6O2.HI/c1-14-9(15-3-2-10(11,12)13)16-4-5-18-7-8(6-17-18)19(20)21;/h6-7H,2-5H2,1H3,(H2,14,15,16);1H
InChIKeyJTNPMJHMTSBNHC-UHFFFAOYSA-N
MW436.18 g/mol
LogP1.53
Rot. Bonds6

About 2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474234) has the molecular formula C10H16F3IN6O2 and a molecular weight of 436.18 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474234
Molecular FormulaC10H16F3IN6O2
Molecular Weight436.18 g/mol
Exact Mass436.03
IUPAC Name2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCn1cc([N+](=O)[O-])cn1)NCCC(F)(F)F.I
InChIInChI=1S/C10H15F3N6O2.HI/c1-14-9(15-3-2-10(11,12)13)16-4-5-18-7-8(6-17-18)19(20)21;/h6-7H,2-5H2,1H3,(H2,14,15,16);1H
InChIKeyJTNPMJHMTSBNHC-UHFFFAOYSA-N
XLogP1.53
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.18
LogP ≤ 51.53
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-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474026
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471467
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443487
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 109461705
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281771
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
CID 109461706
2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486745
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
2-(4-chloropyrazol-1-yl)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281860
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
CID 19281844

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474234) is 2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCn1cc([N+](=O)[O-])cn1)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JTNPMJHMTSBNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N6O2.HI/c1-14-9(15-3-2-10(11,12)13)16-4-5-18-7-8(6-17-18)19(20)21;/h6-7H,2-5H2,1H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 436.18 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).