2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C19H22IN5O — CID 111599877

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCc1n[nH]c(C)c1C/N=C(\N)Nc1cccc(Oc2ccccc2)c1.I
InChIInChI=1S/C19H21N5O.HI/c1-13-18(14(2)24-23-13)12-21-19(20)22-15-7-6-10-17(11-15)25-16-8-4-3-5-9-16;/h3-11H,12H2,1-2H3,(H,23,24)(H3,20,21,22);1H
InChIKeyQCSWKVDCQBKYEN-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.36
Rot. Bonds5

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111599877) has the molecular formula C19H22IN5O and a molecular weight of 463.32 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111599877
Molecular FormulaC19H22IN5O
Molecular Weight463.32 g/mol
Exact Mass463.09
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCc1n[nH]c(C)c1C/N=C(\N)Nc1cccc(Oc2ccccc2)c1.I
InChIInChI=1S/C19H21N5O.HI/c1-13-18(14(2)24-23-13)12-21-19(20)22-15-7-6-10-17(11-15)25-16-8-4-3-5-9-16;/h3-11H,12H2,1-2H3,(H,23,24)(H3,20,21,22);1H
InChIKeyQCSWKVDCQBKYEN-UHFFFAOYSA-N
XLogP4.36
TPSA88.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802407
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
1-(3-phenoxyphenyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111597441
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 109394682
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111806687
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597801
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668
1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111598509
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111599877) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is Cc1n[nH]c(C)c1C/N=C(\N)Nc1cccc(Oc2ccccc2)c1.I.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is QCSWKVDCQBKYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.HI/c1-13-18(14(2)24-23-13)12-21-19(20)22-15-7-6-10-17(11-15)25-16-8-4-3-5-9-16;/h3-11H,12H2,1-2H3,(H,23,24)(H3,20,21,22);1H.
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 463.32 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111599877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).