N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine

C15H18BrClFN3 — CID 105042540

IUPACN-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
SMILESCCCn1ncc(Cl)c1C(NCC)c1ccc(F)cc1Br
InChIInChI=1S/C15H18BrClFN3/c1-3-7-21-15(13(17)9-20-21)14(19-4-2)11-6-5-10(18)8-12(11)16/h5-6,8-9,14,19H,3-4,7H2,1-2H3
InChIKeyKXDSUMDPHPEPRV-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.55
Rot. Bonds6

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

N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine (PubChem CID 105042540) has the molecular formula C15H18BrClFN3 and a molecular weight of 374.69 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
PubChem CID105042540
Molecular FormulaC15H18BrClFN3
Molecular Weight374.69 g/mol
Exact Mass373.04
IUPAC NameN-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
SMILESCCCn1ncc(Cl)c1C(NCC)c1ccc(F)cc1Br
InChIInChI=1S/C15H18BrClFN3/c1-3-7-21-15(13(17)9-20-21)14(19-4-2)11-6-5-10(18)8-12(11)16/h5-6,8-9,14,19H,3-4,7H2,1-2H3
InChIKeyKXDSUMDPHPEPRV-UHFFFAOYSA-N
XLogP4.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2-bromo-4-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]hydrazine
CID 105336356
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2,4-difluorophenyl)methyl]ethanamine
CID 114650579
[(2-bromo-4-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methyl]hydrazine
CID 105342355
N-[(5-bromofuran-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 105042736
1-(2-bromo-4-methylphenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105042561
N-[(4-bromo-1-propylpyrazol-5-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114886433
N-[(4-bromo-1-propylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 105041314
N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969130
N-[(3-bromo-4-methylphenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 105042548
N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 114906523
N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107969129
N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 114652684

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine (CID 105042540) is N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine is CCCn1ncc(Cl)c1C(NCC)c1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is KXDSUMDPHPEPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClFN3/c1-3-7-21-15(13(17)9-20-21)14(19-4-2)11-6-5-10(18)8-12(11)16/h5-6,8-9,14,19H,3-4,7H2,1-2H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine?
N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 374.69 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 105042540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).