2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C22H27IN6 — CID 111909052

IUPAC2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(-c2ccccc2)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H26N6.HI/c1-23-22(26-19-12-13-27(17-19)20-8-4-2-5-9-20)24-14-18-15-25-28(16-18)21-10-6-3-7-11-21;/h2-11,15-16,19H,12-14,17H2,1H3,(H2,23,24,26);1H
InChIKeyADBXVLNJEHKGCF-UHFFFAOYSA-N
MW502.40 g/mol
LogP3.43
Rot. Bonds5

About 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111909052) has the molecular formula C22H27IN6 and a molecular weight of 502.40 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111909052
Molecular FormulaC22H27IN6
Molecular Weight502.40 g/mol
Exact Mass502.13
IUPAC Name2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(-c2ccccc2)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H26N6.HI/c1-23-22(26-19-12-13-27(17-19)20-8-4-2-5-9-20)24-14-18-15-25-28(16-18)21-10-6-3-7-11-21;/h2-11,15-16,19H,12-14,17H2,1H3,(H2,23,24,26);1H
InChIKeyADBXVLNJEHKGCF-UHFFFAOYSA-N
XLogP3.43
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911067
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111909423
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910000
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111909613
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909759
N-methyl-4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111909258
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111909446
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910966
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909618
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
1-(furan-2-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910532

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111909052) is 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1cnn(-c2ccccc2)c1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is ADBXVLNJEHKGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6.HI/c1-23-22(26-19-12-13-27(17-19)20-8-4-2-5-9-20)24-14-18-15-25-28(16-18)21-10-6-3-7-11-21;/h2-11,15-16,19H,12-14,17H2,1H3,(H2,23,24,26);1H.
What are the key properties of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111909052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).