N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine

C13H15BrClN3 — CID 113337190

IUPACN-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Br)c1)c1cnn(C)c1
InChIInChI=1S/C13H15BrClN3/c1-3-16-13(10-7-17-18(2)8-10)9-4-5-12(15)11(14)6-9/h4-8,13,16H,3H2,1-2H3
InChIKeyFBZCTXCONFTNQL-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.53
Rot. Bonds4

About N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine

N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 113337190) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID113337190
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC NameN-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Br)c1)c1cnn(C)c1
InChIInChI=1S/C13H15BrClN3/c1-3-16-13(10-7-17-18(2)8-10)9-4-5-12(15)11(14)6-9/h4-8,13,16H,3H2,1-2H3
InChIKeyFBZCTXCONFTNQL-UHFFFAOYSA-N
XLogP3.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808523
N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 114269044
N-[(3,5-dichlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492483
N-[(3-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 113337176
N-[(3-bromo-4-chlorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 115567471
N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113398631
N-[(3-bromo-4-chlorophenyl)-(2,3-dihydro-1H-inden-5-yl)methyl]ethanamine
CID 107998636
N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106462875
N-[(3-bromo-4-chlorophenyl)-(3-methylphenyl)methyl]ethanamine
CID 115567422
N-[(4-chloro-3-methylphenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115816140
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 107288998
N-[(5-chlorofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 106691547

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine (CID 113337190) is N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine is CCNC(c1ccc(Cl)c(Br)c1)c1cnn(C)c1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is FBZCTXCONFTNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-3-16-13(10-7-17-18(2)8-10)9-4-5-12(15)11(14)6-9/h4-8,13,16H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 328.64 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 113337190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).