N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine

C15H19F2N3 — CID 78804287

IUPACN-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
SMILESCc1cc(C)n(CCCNCc2ccc(F)cc2F)n1
InChIInChI=1S/C15H19F2N3/c1-11-8-12(2)20(19-11)7-3-6-18-10-13-4-5-14(16)9-15(13)17/h4-5,8-9,18H,3,6-7,10H2,1-2H3
InChIKeyJGBMSKFRXADXIZ-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.96
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine

N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine (PubChem CID 78804287) has the molecular formula C15H19F2N3 and a molecular weight of 279.33 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
PubChem CID78804287
Molecular FormulaC15H19F2N3
Molecular Weight279.33 g/mol
Exact Mass279.15
IUPAC NameN-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
SMILESCc1cc(C)n(CCCNCc2ccc(F)cc2F)n1
InChIInChI=1S/C15H19F2N3/c1-11-8-12(2)20(19-11)7-3-6-18-10-13-4-5-14(16)9-15(13)17/h4-5,8-9,18H,3,6-7,10H2,1-2H3
InChIKeyJGBMSKFRXADXIZ-UHFFFAOYSA-N
XLogP2.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.96
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-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115574536
N-[(2-chloro-4-methylphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 106863309
3-(3,5-dimethylpyrazol-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]propan-1-amine
CID 115609211
3-(3,5-dimethylpyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]propan-1-amine
CID 78804066
N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115572090
4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol
CID 115602928
3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 78804298
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,4-difluorobenzamide
CID 30288354
N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 42591952
N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115751532
3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 78809935
3-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)propan-1-amine
CID 115572659

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine (CID 78804287) is N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine is Cc1cc(C)n(CCCNCc2ccc(F)cc2F)n1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The InChIKey is JGBMSKFRXADXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3/c1-11-8-12(2)20(19-11)7-3-6-18-10-13-4-5-14(16)9-15(13)17/h4-5,8-9,18H,3,6-7,10H2,1-2H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine has a molecular weight of 279.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine is sourced from PubChem (CID 78804287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).