N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine

C15H18BrF2N3 — CID 114657636

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)cccc1F)c1c(Br)cnn1CC
InChIInChI=1S/C15H18BrF2N3/c1-3-8-19-14(13-11(17)6-5-7-12(13)18)15-10(16)9-20-21(15)4-2/h5-7,9,14,19H,3-4,8H2,1-2H3
InChIKeyWCALTAGMXBGYLI-UHFFFAOYSA-N
MW358.23 g/mol
LogP4.03
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine

N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine (PubChem CID 114657636) has the molecular formula C15H18BrF2N3 and a molecular weight of 358.23 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
PubChem CID114657636
Molecular FormulaC15H18BrF2N3
Molecular Weight358.23 g/mol
Exact Mass357.07
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)cccc1F)c1c(Br)cnn1CC
InChIInChI=1S/C15H18BrF2N3/c1-3-8-19-14(13-11(17)6-5-7-12(13)18)15-10(16)9-20-21(15)4-2/h5-7,9,14,19H,3-4,8H2,1-2H3
InChIKeyWCALTAGMXBGYLI-UHFFFAOYSA-N
XLogP4.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646982
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-fluorophenyl)methyl]ethanamine
CID 114650671
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 114656392
N-[(2-bromo-6-fluorophenyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 114887409
N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 103517116
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine
CID 106858618
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 105040135
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-ethyl-2-pyridinyl)methyl]propan-1-amine
CID 114660062
1-(4-bromo-1-propylpyrazol-5-yl)-1-(2-chloro-6-fluorophenyl)-N-methylmethanamine
CID 105041511
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 105039919
[(4-bromo-1-ethylpyrazol-5-yl)-(3-fluoro-2-pyridinyl)methyl]hydrazine
CID 105257897
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
CID 105182987

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine (CID 114657636) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine is CCCNC(c1c(F)cccc1F)c1c(Br)cnn1CC.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine?
The InChIKey is WCALTAGMXBGYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2N3/c1-3-8-19-14(13-11(17)6-5-7-12(13)18)15-10(16)9-20-21(15)4-2/h5-7,9,14,19H,3-4,8H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine has a molecular weight of 358.23 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 114657636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).