4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine

C13H19N3 — CID 118797988

IUPAC4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine
SMILESCc1nn(C)c(N)c1C#CC1CCCCC1
InChIInChI=1S/C13H19N3/c1-10-12(13(14)16(2)15-10)9-8-11-6-4-3-5-7-11/h11H,3-7,14H2,1-2H3
InChIKeyYHKYZYVBPVUTLO-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.24
Rot. Bonds

About 4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine

4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine (PubChem CID 118797988) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine.

Molecular Properties

Compound Name4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine
PubChem CID118797988
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine
SMILESCc1nn(C)c(N)c1C#CC1CCCCC1
InChIInChI=1S/C13H19N3/c1-10-12(13(14)16(2)15-10)9-8-11-6-4-3-5-7-11/h11H,3-7,14H2,1-2H3
InChIKeyYHKYZYVBPVUTLO-UHFFFAOYSA-N
XLogP2.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine?
The IUPAC name of 4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine (CID 118797988) is 4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine.
What is the SMILES notation for 4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine?
The canonical SMILES for 4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine is Cc1nn(C)c(N)c1C#CC1CCCCC1.
What is the InChIKey of 4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine?
The InChIKey is YHKYZYVBPVUTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-10-12(13(14)16(2)15-10)9-8-11-6-4-3-5-7-11/h11H,3-7,14H2,1-2H3.
What are the key properties of 4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine?
4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine has a molecular weight of 217.32 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethynyl)-1,3-dimethylpyrazol-5-amine is sourced from PubChem (CID 118797988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).