2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine

C14H18ClN5 — CID 122097578

IUPAC2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/Cc2nn(C)cc2Cl)cc1C
InChIInChI=1S/C14H18ClN5/c1-9-4-5-11(6-10(9)2)18-14(16)17-7-13-12(15)8-20(3)19-13/h4-6,8H,7H2,1-3H3,(H3,16,17,18)
InChIKeyGCDFMGMQCMLPGQ-UHFFFAOYSA-N
MW291.79 g/mol
LogP2.62
Rot. Bonds3

About 2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine

2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine (PubChem CID 122097578) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
PubChem CID122097578
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/Cc2nn(C)cc2Cl)cc1C
InChIInChI=1S/C14H18ClN5/c1-9-4-5-11(6-10(9)2)18-14(16)17-7-13-12(15)8-20(3)19-13/h4-6,8H,7H2,1-3H3,(H3,16,17,18)
InChIKeyGCDFMGMQCMLPGQ-UHFFFAOYSA-N
XLogP2.62
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 52.62
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-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 122097572
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822401
1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065910
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312
1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111076132
1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119933
1-(3,4-dimethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119117852
1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111074814
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110028964
2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111068721
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111800959

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine (CID 122097578) is 2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine is Cc1ccc(N/C(N)=N/Cc2nn(C)cc2Cl)cc1C.
What is the InChIKey of 2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is GCDFMGMQCMLPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c1-9-4-5-11(6-10(9)2)18-14(16)17-7-13-12(15)8-20(3)19-13/h4-6,8H,7H2,1-3H3,(H3,16,17,18).
What are the key properties of 2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 291.79 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 122097578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).