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

C13H21F2N3O — CID 66442342

IUPACN-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C2CCCC2)c1C(F)F
InChIInChI=1S/C13H21F2N3O/c1-19-7-6-16-8-10-9-17-18(12(10)13(14)15)11-4-2-3-5-11/h9,11,13,16H,2-8H2,1H3
InChIKeyRKUROMXJJKCRLE-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.67
Rot. Bonds7

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

N-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66442342) has the molecular formula C13H21F2N3O and a molecular weight of 273.33 g/mol. Its IUPAC name is N-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66442342
Molecular FormulaC13H21F2N3O
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC NameN-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C2CCCC2)c1C(F)F
InChIInChI=1S/C13H21F2N3O/c1-19-7-6-16-8-10-9-17-18(12(10)13(14)15)11-4-2-3-5-11/h9,11,13,16H,2-8H2,1H3
InChIKeyRKUROMXJJKCRLE-UHFFFAOYSA-N
XLogP2.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.67
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-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66442342) is N-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(C2CCCC2)c1C(F)F.
What is the InChIKey of N-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is RKUROMXJJKCRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O/c1-19-7-6-16-8-10-9-17-18(12(10)13(14)15)11-4-2-3-5-11/h9,11,13,16H,2-8H2,1H3.
What are the key properties of N-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 273.33 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-cyclopentyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66442342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).