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

C15H25F2N3O — CID 66439931

IUPACN-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C2CCCCCC2)c1C(F)F
InChIInChI=1S/C15H25F2N3O/c1-21-9-8-18-10-12-11-19-20(14(12)15(16)17)13-6-4-2-3-5-7-13/h11,13,15,18H,2-10H2,1H3
InChIKeyNQUONIYPZXXDED-UHFFFAOYSA-N
MW301.38 g/mol
LogP3.45
Rot. Bonds7

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

N-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66439931) has the molecular formula C15H25F2N3O and a molecular weight of 301.38 g/mol. Its IUPAC name is N-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66439931
Molecular FormulaC15H25F2N3O
Molecular Weight301.38 g/mol
Exact Mass301.20
IUPAC NameN-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C2CCCCCC2)c1C(F)F
InChIInChI=1S/C15H25F2N3O/c1-21-9-8-18-10-12-11-19-20(14(12)15(16)17)13-6-4-2-3-5-7-13/h11,13,15,18H,2-10H2,1H3
InChIKeyNQUONIYPZXXDED-UHFFFAOYSA-N
XLogP3.45
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 53.45
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-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66439931) is N-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(C2CCCCCC2)c1C(F)F.
What is the InChIKey of N-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is NQUONIYPZXXDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2N3O/c1-21-9-8-18-10-12-11-19-20(14(12)15(16)17)13-6-4-2-3-5-7-13/h11,13,15,18H,2-10H2,1H3.
What are the key properties of N-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 301.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-cycloheptyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66439931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).