2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine

C21H25N5 — CID 111033801

IUPAC2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H25N5/c1-4-17-9-8-10-18(13-17)24-21(22)23-14-20-15(2)25-26(16(20)3)19-11-6-5-7-12-19/h5-13H,4,14H2,1-3H3,(H3,22,23,24)
InChIKeyAHFRILKFVLMIFR-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.98
Rot. Bonds5

About 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine (PubChem CID 111033801) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine
PubChem CID111033801
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H25N5/c1-4-17-9-8-10-18(13-17)24-21(22)23-14-20-15(2)25-26(16(20)3)19-11-6-5-7-12-19/h5-13H,4,14H2,1-3H3,(H3,22,23,24)
InChIKeyAHFRILKFVLMIFR-UHFFFAOYSA-N
XLogP3.98
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethylphenyl)guanidine
CID 111036450
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
CID 111033772
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine
CID 110914092
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111036413
1-(3-ethylphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119120632
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111817462
1-(3-ethylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111078093
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111817135
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111036472
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111036299
1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111026478

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine?
The IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine (CID 111033801) is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine.
What is the SMILES notation for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine?
The canonical SMILES for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine is CCc1cccc(N/C(N)=N/Cc2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine?
The InChIKey is AHFRILKFVLMIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-4-17-9-8-10-18(13-17)24-21(22)23-14-20-15(2)25-26(16(20)3)19-11-6-5-7-12-19/h5-13H,4,14H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine?
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine has a molecular weight of 347.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine is sourced from PubChem (CID 111033801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).