[1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine

C10H16F3N3O — CID 82788516

IUPAC[1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine
SMILESCc1nn(C)c(OCCCC(F)(F)F)c1CN
InChIInChI=1S/C10H16F3N3O/c1-7-8(6-14)9(16(2)15-7)17-5-3-4-10(11,12)13/h3-6,14H2,1-2H3
InChIKeySRDGANBEOGHAHZ-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.91
Rot. Bonds5

About [1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine

[1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine (PubChem CID 82788516) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is [1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine
PubChem CID82788516
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name[1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine
SMILESCc1nn(C)c(OCCCC(F)(F)F)c1CN
InChIInChI=1S/C10H16F3N3O/c1-7-8(6-14)9(16(2)15-7)17-5-3-4-10(11,12)13/h3-6,14H2,1-2H3
InChIKeySRDGANBEOGHAHZ-UHFFFAOYSA-N
XLogP1.91
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.91
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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Related Compounds

(5-methoxy-1,3-dimethyl-1H-pyrazol-4-yl)methanamine
CID 28965606
3-[(1,3-dimethyl-1H-pyrazol-5-yl)oxy]propan-1-amine
CID 81346017
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 115600694
N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 119114796
5-Ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole
CID 12545119
5-ethoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1485578
5-ethoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 12086302
5,5-dimethyl-3-(3-ethoxy-1-methyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862900
5-(Difluoromethoxy)-1,3,4-trimethylpyrazole
CID 21353511
5-(Difluoromethoxy)-1,4-dimethyl-3-(trifluoromethyl)-1H-pyrazole
CID 23075667
4-bromomethyl-5-difluoromethoxy-1-iso-propyl-3-trifluoromethyl-1H-pyrazole
CID 23075677
1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole
CID 23075685

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine?
The IUPAC name of [1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine (CID 82788516) is [1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine.
What is the SMILES notation for [1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine?
The canonical SMILES for [1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine is Cc1nn(C)c(OCCCC(F)(F)F)c1CN.
What is the InChIKey of [1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine?
The InChIKey is SRDGANBEOGHAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-7-8(6-14)9(16(2)15-7)17-5-3-4-10(11,12)13/h3-6,14H2,1-2H3.
What are the key properties of [1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine?
[1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine has a molecular weight of 251.25 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazol-4-yl]methanamine is sourced from PubChem (CID 82788516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).