N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine

C9H15F2N3 — CID 122168967

IUPACN-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine
SMILESCCCCNCc1ccn(C(F)F)n1
InChIInChI=1S/C9H15F2N3/c1-2-3-5-12-7-8-4-6-14(13-8)9(10)11/h4,6,9,12H,2-3,5,7H2,1H3
InChIKeyKXONCTPSLWUYAU-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.17
Rot. Bonds6

About N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine

N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine (PubChem CID 122168967) has the molecular formula C9H15F2N3 and a molecular weight of 203.24 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine
PubChem CID122168967
Molecular FormulaC9H15F2N3
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC NameN-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine
SMILESCCCCNCc1ccn(C(F)F)n1
InChIInChI=1S/C9H15F2N3/c1-2-3-5-12-7-8-4-6-14(13-8)9(10)11/h4,6,9,12H,2-3,5,7H2,1H3
InChIKeyKXONCTPSLWUYAU-UHFFFAOYSA-N
XLogP2.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine?
The IUPAC name of N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine (CID 122168967) is N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine is CCCCNCc1ccn(C(F)F)n1.
What is the InChIKey of N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine?
The InChIKey is KXONCTPSLWUYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3/c1-2-3-5-12-7-8-4-6-14(13-8)9(10)11/h4,6,9,12H,2-3,5,7H2,1H3.
What are the key properties of N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine?
N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine has a molecular weight of 203.24 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine is sourced from PubChem (CID 122168967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).