N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine

C14H23F2N3O — CID 66442747

IUPACN-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C2CCCCC2)c1C(F)F
InChIInChI=1S/C14H23F2N3O/c1-20-8-7-17-9-11-10-18-19(13(11)14(15)16)12-5-3-2-4-6-12/h10,12,14,17H,2-9H2,1H3
InChIKeyHVQDRQSDTLLHLE-UHFFFAOYSA-N
MW287.35 g/mol
LogP3.06
Rot. Bonds7

About N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66442747) has the molecular formula C14H23F2N3O and a molecular weight of 287.35 g/mol. Its IUPAC name is N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66442747
Molecular FormulaC14H23F2N3O
Molecular Weight287.35 g/mol
Exact Mass287.18
IUPAC NameN-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C2CCCCC2)c1C(F)F
InChIInChI=1S/C14H23F2N3O/c1-20-8-7-17-9-11-10-18-19(13(11)14(15)16)12-5-3-2-4-6-12/h10,12,14,17H,2-9H2,1H3
InChIKeyHVQDRQSDTLLHLE-UHFFFAOYSA-N
XLogP3.06
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66442747) is N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(C2CCCCC2)c1C(F)F.
What is the InChIKey of N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is HVQDRQSDTLLHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3O/c1-20-8-7-17-9-11-10-18-19(13(11)14(15)16)12-5-3-2-4-6-12/h10,12,14,17H,2-9H2,1H3.
What are the key properties of N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 287.35 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66442747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).