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

C10H17F2N3 — CID 122168886

IUPACN-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1ccn(C(F)F)n1
InChIInChI=1S/C10H17F2N3/c1-8(2)3-5-13-7-9-4-6-15(14-9)10(11)12/h4,6,8,10,13H,3,5,7H2,1-2H3
InChIKeyJHBIVIQLCWHSMJ-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.41
Rot. Bonds6

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

N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine (PubChem CID 122168886) has the molecular formula C10H17F2N3 and a molecular weight of 217.26 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine
PubChem CID122168886
Molecular FormulaC10H17F2N3
Molecular Weight217.26 g/mol
Exact Mass217.14
IUPAC NameN-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1ccn(C(F)F)n1
InChIInChI=1S/C10H17F2N3/c1-8(2)3-5-13-7-9-4-6-15(14-9)10(11)12/h4,6,8,10,13H,3,5,7H2,1-2H3
InChIKeyJHBIVIQLCWHSMJ-UHFFFAOYSA-N
XLogP2.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.41
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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Related Compounds

N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine
CID 122168967
3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
CID 62887084
3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]butan-1-amine;hydrochloride
CID 126964213
1-[1-(difluoromethyl)pyrazol-3-yl]-N-[(1-ethyl-4-methylpyrazol-5-yl)methyl]methanamine
CID 122167116
4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine
CID 106122187
3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 114503659
1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride
CID 126966140
2-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]acetamide
CID 166429258
1-[1-(difluoromethyl)pyrazol-3-yl]-N-[(2,5-difluorophenyl)methyl]methanamine;hydrochloride
CID 126966346
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine
CID 122168966
3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol
CID 106310130

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine (CID 122168886) is N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine is CC(C)CCNCc1ccn(C(F)F)n1.
What is the InChIKey of N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine?
The InChIKey is JHBIVIQLCWHSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N3/c1-8(2)3-5-13-7-9-4-6-15(14-9)10(11)12/h4,6,8,10,13H,3,5,7H2,1-2H3.
What are the key properties of N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine?
N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine has a molecular weight of 217.26 g/mol, XLogP of 2.41, 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]-3-methylbutan-1-amine is sourced from PubChem (CID 122168886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).