N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine

C13H17Br2N3O — CID 106858618

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1Br)c1c(Br)cnn1CC
InChIInChI=1S/C13H17Br2N3O/c1-3-6-16-11(9-5-7-19-13(9)15)12-10(14)8-17-18(12)4-2/h5,7-8,11,16H,3-4,6H2,1-2H3
InChIKeyMTEXZQZYCMPKHA-UHFFFAOYSA-N
MW391.11 g/mol
LogP4.11
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine

N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine (PubChem CID 106858618) has the molecular formula C13H17Br2N3O and a molecular weight of 391.11 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine
PubChem CID106858618
Molecular FormulaC13H17Br2N3O
Molecular Weight391.11 g/mol
Exact Mass388.97
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1Br)c1c(Br)cnn1CC
InChIInChI=1S/C13H17Br2N3O/c1-3-6-16-11(9-5-7-19-13(9)15)12-10(14)8-17-18(12)4-2/h5,7-8,11,16H,3-4,6H2,1-2H3
InChIKeyMTEXZQZYCMPKHA-UHFFFAOYSA-N
XLogP4.11
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.11
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromofuran-3-yl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 106858842
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 105040135
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine
CID 106693110
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646982
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 114657636
1-(2-bromofuran-3-yl)-1-(4-chloro-1-ethylpyrazol-5-yl)-N-methylmethanamine
CID 106858624
N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106857638
N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 103517116
N-[(2-bromofuran-3-yl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 106851675
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 105039919
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-ethyl-2-pyridinyl)methyl]propan-1-amine
CID 114660062
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-fluorophenyl)methyl]ethanamine
CID 114650671

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine (CID 106858618) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine is CCCNC(c1ccoc1Br)c1c(Br)cnn1CC.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine?
The InChIKey is MTEXZQZYCMPKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3O/c1-3-6-16-11(9-5-7-19-13(9)15)12-10(14)8-17-18(12)4-2/h5,7-8,11,16H,3-4,6H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine has a molecular weight of 391.11 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 106858618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).