N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine

C15H23F2N3 — CID 134466444

IUPACN-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine
SMILESC=CCN(CC(C)(C)C)C(=C)c1cn[nH]c1C(C)(F)F
InChIInChI=1S/C15H23F2N3/c1-7-8-20(10-14(3,4)5)11(2)12-9-18-19-13(12)15(6,16)17/h7,9H,1-2,8,10H2,3-6H3,(H,18,19)
InChIKeyKAQJZMUQCHRQNU-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.03
Rot. Bonds6

About N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine

N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine (PubChem CID 134466444) has the molecular formula C15H23F2N3 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine
PubChem CID134466444
Molecular FormulaC15H23F2N3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC NameN-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine
SMILESC=CCN(CC(C)(C)C)C(=C)c1cn[nH]c1C(C)(F)F
InChIInChI=1S/C15H23F2N3/c1-7-8-20(10-14(3,4)5)11(2)12-9-18-19-13(12)15(6,16)17/h7,9H,1-2,8,10H2,3-6H3,(H,18,19)
InChIKeyKAQJZMUQCHRQNU-UHFFFAOYSA-N
XLogP4.03
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 56798039
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 56798038
N-methyl-1-phenyl-N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 90755670
N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine
CID 91503596
5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole
CID 123188772
5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole
CID 123371916
5-tert-butyl-4-(trifluoromethyl)-1H-pyrazole
CID 125456483
N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 129210460
N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 129210888
4-(2-fluoropent-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 134466370
N-[1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethenyl]prop-2-en-1-amine
CID 134466445
4-[(1E)-2,3-dimethylbuta-1,3-dienyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-pyrazole
CID 146648712

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine?
The IUPAC name of N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine (CID 134466444) is N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine?
The canonical SMILES for N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine is C=CCN(CC(C)(C)C)C(=C)c1cn[nH]c1C(C)(F)F.
What is the InChIKey of N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine?
The InChIKey is KAQJZMUQCHRQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3/c1-7-8-20(10-14(3,4)5)11(2)12-9-18-19-13(12)15(6,16)17/h7,9H,1-2,8,10H2,3-6H3,(H,18,19).
What are the key properties of N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine?
N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine has a molecular weight of 283.37 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]ethenyl]-2,2-dimethyl-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 134466444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).