2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine

C16H19ClN6 — CID 3050772

IUPAC2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine
SMILESCn1nc(-c2ccc(Cl)cc2)cc1N/C(=N/C(C)(C)C)NC#N
InChIInChI=1S/C16H19ClN6/c1-16(2,3)21-15(19-10-18)20-14-9-13(22-23(14)4)11-5-7-12(17)8-6-11/h5-9H,1-4H3,(H2,19,20,21)
InChIKeyLOFXPYOOFLJZMD-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.38
Rot. Bonds2

About 2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine

2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine (PubChem CID 3050772) has the molecular formula C16H19ClN6 and a molecular weight of 330.82 g/mol. Its IUPAC name is 2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine.

Molecular Properties

Compound Name2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine
PubChem CID3050772
Molecular FormulaC16H19ClN6
Molecular Weight330.82 g/mol
Exact Mass330.14
IUPAC Name2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine
SMILESCn1nc(-c2ccc(Cl)cc2)cc1N/C(=N/C(C)(C)C)NC#N
InChIInChI=1S/C16H19ClN6/c1-16(2,3)21-15(19-10-18)20-14-9-13(22-23(14)4)11-5-7-12(17)8-6-11/h5-9H,1-4H3,(H2,19,20,21)
InChIKeyLOFXPYOOFLJZMD-UHFFFAOYSA-N
XLogP3.38
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine?
The IUPAC name of 2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine (CID 3050772) is 2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine.
What is the SMILES notation for 2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine?
The canonical SMILES for 2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine is Cn1nc(-c2ccc(Cl)cc2)cc1N/C(=N/C(C)(C)C)NC#N.
What is the InChIKey of 2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine?
The InChIKey is LOFXPYOOFLJZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6/c1-16(2,3)21-15(19-10-18)20-14-9-13(22-23(14)4)11-5-7-12(17)8-6-11/h5-9H,1-4H3,(H2,19,20,21).
What are the key properties of 2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine?
2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine has a molecular weight of 330.82 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyanoguanidine is sourced from PubChem (CID 3050772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).