2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine

C21H24ClN5O — CID 111036472

IUPAC2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2c(C)nn(Cc3ccccc3)c2C)cc1Cl
InChIInChI=1S/C21H24ClN5O/c1-14-18(15(2)27(26-14)13-16-7-5-4-6-8-16)12-24-21(23)25-17-9-10-20(28-3)19(22)11-17/h4-11H,12-13H2,1-3H3,(H3,23,24,25)
InChIKeyLSVTXHVZZQDVOG-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.14
Rot. Bonds6

About 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine (PubChem CID 111036472) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
PubChem CID111036472
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2c(C)nn(Cc3ccccc3)c2C)cc1Cl
InChIInChI=1S/C21H24ClN5O/c1-14-18(15(2)27(26-14)13-16-7-5-4-6-8-16)12-24-21(23)25-17-9-10-20(28-3)19(22)11-17/h4-11H,12-13H2,1-3H3,(H3,23,24,25)
InChIKeyLSVTXHVZZQDVOG-UHFFFAOYSA-N
XLogP4.14
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.14
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'}

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Related Compounds

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111036413
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine
CID 110914092
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111036450
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111036466
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050585
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
CID 111036425
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
The IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine (CID 111036472) is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/Cc2c(C)nn(Cc3ccccc3)c2C)cc1Cl.
What is the InChIKey of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
The InChIKey is LSVTXHVZZQDVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-14-18(15(2)27(26-14)13-16-7-5-4-6-8-16)12-24-21(23)25-17-9-10-20(28-3)19(22)11-17/h4-11H,12-13H2,1-3H3,(H3,23,24,25).
What are the key properties of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine has a molecular weight of 397.91 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine is sourced from PubChem (CID 111036472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).