1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde

C14H23N3O — CID 55005227

IUPAC1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N(C)C2CCCCC2C)c1C=O
InChIInChI=1S/C14H23N3O/c1-10-7-5-6-8-13(10)16(3)14-12(9-18)11(2)15-17(14)4/h9-10,13H,5-8H2,1-4H3
InChIKeyRXQFTDVOXFLFFP-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.56
Rot. Bonds3

About 1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde

1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde (PubChem CID 55005227) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde
PubChem CID55005227
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N(C)C2CCCCC2C)c1C=O
InChIInChI=1S/C14H23N3O/c1-10-7-5-6-8-13(10)16(3)14-12(9-18)11(2)15-17(14)4/h9-10,13H,5-8H2,1-4H3
InChIKeyRXQFTDVOXFLFFP-UHFFFAOYSA-N
XLogP2.56
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde (CID 55005227) is 1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde is Cc1nn(C)c(N(C)C2CCCCC2C)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde?
The InChIKey is RXQFTDVOXFLFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10-7-5-6-8-13(10)16(3)14-12(9-18)11(2)15-17(14)4/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde?
1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde has a molecular weight of 249.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[methyl-(2-methylcyclohexyl)amino]pyrazole-4-carbaldehyde is sourced from PubChem (CID 55005227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).