N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine

C13H16BrClN4 — CID 114660511

IUPACN-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cn1)c1c(Cl)cnn1CC
InChIInChI=1S/C13H16BrClN4/c1-3-16-12(11-6-5-9(14)7-17-11)13-10(15)8-18-19(13)4-2/h5-8,12,16H,3-4H2,1-2H3
InChIKeyXDPWGJACNPYBTC-UHFFFAOYSA-N
MW343.66 g/mol
LogP3.41
Rot. Bonds5

About N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine

N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine (PubChem CID 114660511) has the molecular formula C13H16BrClN4 and a molecular weight of 343.66 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
PubChem CID114660511
Molecular FormulaC13H16BrClN4
Molecular Weight343.66 g/mol
Exact Mass342.02
IUPAC NameN-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cn1)c1c(Cl)cnn1CC
InChIInChI=1S/C13H16BrClN4/c1-3-16-12(11-6-5-9(14)7-17-11)13-10(15)8-18-19(13)4-2/h5-8,12,16H,3-4H2,1-2H3
InChIKeyXDPWGJACNPYBTC-UHFFFAOYSA-N
XLogP3.41
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.66
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methanol
CID 114638191
N-[(4-chloro-1-ethylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660612
N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 114906523
N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 107953676
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-methyl-4-pyridinyl)methyl]ethanamine
CID 106755859
N-[(4-chloro-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methyl]ethanamine
CID 105040874
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 105040627
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2,4-difluorophenyl)methyl]ethanamine
CID 114650579
N-[(4-bromophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine
CID 114646936
N-[(4-chloro-1-ethylpyrazol-5-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 105183300
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2,5-dimethylfuran-3-yl)methyl]ethanamine
CID 105040716
N-[(5-bromofuran-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 105042736

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine (CID 114660511) is N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine is CCNC(c1ccc(Br)cn1)c1c(Cl)cnn1CC.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is XDPWGJACNPYBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN4/c1-3-16-12(11-6-5-9(14)7-17-11)13-10(15)8-18-19(13)4-2/h5-8,12,16H,3-4H2,1-2H3.
What are the key properties of N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine?
N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 343.66 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 114660511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).