1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine

C17H21ClN6 — CID 3050773

IUPAC1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine
SMILESCCC(C)(C)/N=C(\NC#N)Nc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C17H21ClN6/c1-5-17(2,3)22-16(20-11-19)21-15-10-14(23-24(15)4)12-6-8-13(18)9-7-12/h6-10H,5H2,1-4H3,(H2,20,21,22)
InChIKeyXHXFUZRFQYGDOZ-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.77
Rot. Bonds4

About 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine

1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine (PubChem CID 3050773) has the molecular formula C17H21ClN6 and a molecular weight of 344.85 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine
PubChem CID3050773
Molecular FormulaC17H21ClN6
Molecular Weight344.85 g/mol
Exact Mass344.15
IUPAC Name1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine
SMILESCCC(C)(C)/N=C(\NC#N)Nc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C17H21ClN6/c1-5-17(2,3)22-16(20-11-19)21-15-10-14(23-24(15)4)12-6-8-13(18)9-7-12/h6-10H,5H2,1-4H3,(H2,20,21,22)
InChIKeyXHXFUZRFQYGDOZ-UHFFFAOYSA-N
XLogP3.77
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.77
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 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine (CID 3050773) is 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine is CCC(C)(C)/N=C(\NC#N)Nc1cc(-c2ccc(Cl)cc2)nn1C.
What is the InChIKey of 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine?
The InChIKey is XHXFUZRFQYGDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6/c1-5-17(2,3)22-16(20-11-19)21-15-10-14(23-24(15)4)12-6-8-13(18)9-7-12/h6-10H,5H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine?
1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine has a molecular weight of 344.85 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine is sourced from PubChem (CID 3050773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).