1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine

C15H22N6 — CID 114542427

IUPAC1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine
SMILESCc1cc(C)n(CCC/N=C(\NN)Nc2ccccc2)n1
InChIInChI=1S/C15H22N6/c1-12-11-13(2)21(20-12)10-6-9-17-15(19-16)18-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,16H2,1-2H3,(H2,17,18,19)
InChIKeyJJDFQOTZTHNHOT-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.82
Rot. Bonds5

About 1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine

1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine (PubChem CID 114542427) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine
PubChem CID114542427
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine
SMILESCc1cc(C)n(CCC/N=C(\NN)Nc2ccccc2)n1
InChIInChI=1S/C15H22N6/c1-12-11-13(2)21(20-12)10-6-9-17-15(19-16)18-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,16H2,1-2H3,(H2,17,18,19)
InChIKeyJJDFQOTZTHNHOT-UHFFFAOYSA-N
XLogP1.82
TPSA80.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine
CID 111026897
4-(3,5-dimethylpyrazol-1-yl)-N-phenylbutanamide
CID 39730494
1-amino-2-pentyl-3-phenylguanidine
CID 116511896
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134993
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200165
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949289
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925838
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111278571
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine
CID 111280341
1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278473
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[3-(N-methylanilino)propyl]guanidine
CID 111278119
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111541779

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine?
The IUPAC name of 1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine (CID 114542427) is 1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine?
The canonical SMILES for 1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine is Cc1cc(C)n(CCC/N=C(\NN)Nc2ccccc2)n1.
What is the InChIKey of 1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine?
The InChIKey is JJDFQOTZTHNHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/c1-12-11-13(2)21(20-12)10-6-9-17-15(19-16)18-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,16H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine?
1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine has a molecular weight of 286.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine is sourced from PubChem (CID 114542427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).