2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine

C11H17ClN6 — CID 3050771

IUPAC2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine
SMILESCc1nn(C)c(N/C(=N/C(C)(C)C)NC#N)c1Cl
InChIInChI=1S/C11H17ClN6/c1-7-8(12)9(18(5)17-7)15-10(14-6-13)16-11(2,3)4/h1-5H3,(H2,14,15,16)
InChIKeyDMSRVZDMPMDUBI-UHFFFAOYSA-N
MW268.75 g/mol
LogP2.02
Rot. Bonds1

About 2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine

2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine (PubChem CID 3050771) has the molecular formula C11H17ClN6 and a molecular weight of 268.75 g/mol. Its IUPAC name is 2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine
PubChem CID3050771
Molecular FormulaC11H17ClN6
Molecular Weight268.75 g/mol
Exact Mass268.12
IUPAC Name2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine
SMILESCc1nn(C)c(N/C(=N/C(C)(C)C)NC#N)c1Cl
InChIInChI=1S/C11H17ClN6/c1-7-8(12)9(18(5)17-7)15-10(14-6-13)16-11(2,3)4/h1-5H3,(H2,14,15,16)
InChIKeyDMSRVZDMPMDUBI-UHFFFAOYSA-N
XLogP2.02
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.02
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-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine?
The IUPAC name of 2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine (CID 3050771) is 2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine.
What is the SMILES notation for 2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine?
The canonical SMILES for 2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine is Cc1nn(C)c(N/C(=N/C(C)(C)C)NC#N)c1Cl.
What is the InChIKey of 2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine?
The InChIKey is DMSRVZDMPMDUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN6/c1-7-8(12)9(18(5)17-7)15-10(14-6-13)16-11(2,3)4/h1-5H3,(H2,14,15,16).
What are the key properties of 2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine?
2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine has a molecular weight of 268.75 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-cyanoguanidine is sourced from PubChem (CID 3050771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).