2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine

C13H16ClN7 — CID 168605218

IUPAC2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESCc1cc(C)n(-c2ccc(/N=C(\N)N=C(N)N)cc2Cl)n1
InChIInChI=1S/C13H16ClN7/c1-7-5-8(2)21(20-7)11-4-3-9(6-10(11)14)18-13(17)19-12(15)16/h3-6H,1-2H3,(H6,15,16,17,18,19)
InChIKeyAJBCZNMNSIRENB-UHFFFAOYSA-N
MW305.77 g/mol
LogP1.36
Rot. Bonds2

About 2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine

2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168605218) has the molecular formula C13H16ClN7 and a molecular weight of 305.77 g/mol. Its IUPAC name is 2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168605218
Molecular FormulaC13H16ClN7
Molecular Weight305.77 g/mol
Exact Mass305.12
IUPAC Name2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESCc1cc(C)n(-c2ccc(/N=C(\N)N=C(N)N)cc2Cl)n1
InChIInChI=1S/C13H16ClN7/c1-7-5-8(2)21(20-7)11-4-3-9(6-10(11)14)18-13(17)19-12(15)16/h3-6H,1-2H3,(H6,15,16,17,18,19)
InChIKeyAJBCZNMNSIRENB-UHFFFAOYSA-N
XLogP1.36
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 51.36
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'}

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Related Compounds

3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76984366
2-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168602298
1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
CID 168606004
1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid
CID 50938838
1-(diaminomethylidene)-2-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]guanidine
CID 168604101
2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine
CID 168603557
1-(diaminomethylidene)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]guanidine
CID 168602108
3,5-dimethyl-1-(4-nitrosophenyl)pyrazole
CID 129109952
bis(2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine);cyclohexane
CID 70021727
2-(3,5-dimethylpyrazol-1-yl)phenol
CID 761553
1-(diaminomethylidene)-2-(2,6-dichloro-4-methylphenyl)guanidine
CID 21161372
5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
CID 114892139

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine (CID 168605218) is 2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine is Cc1cc(C)n(-c2ccc(/N=C(\N)N=C(N)N)cc2Cl)n1.
What is the InChIKey of 2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is AJBCZNMNSIRENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN7/c1-7-5-8(2)21(20-7)11-4-3-9(6-10(11)14)18-13(17)19-12(15)16/h3-6H,1-2H3,(H6,15,16,17,18,19).
What are the key properties of 2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 305.77 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168605218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).