N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine

C16H21BrClN3 — CID 105041578

IUPACN-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1C)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C16H21BrClN3/c1-5-19-15(13-7-6-12(17)8-11(13)4)16-14(18)9-20-21(16)10(2)3/h6-10,15,19H,5H2,1-4H3
InChIKeyCIHOYTWHPYCEHD-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.89
Rot. Bonds5

About N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine

N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine (PubChem CID 105041578) has the molecular formula C16H21BrClN3 and a molecular weight of 370.72 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
PubChem CID105041578
Molecular FormulaC16H21BrClN3
Molecular Weight370.72 g/mol
Exact Mass369.06
IUPAC NameN-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1C)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C16H21BrClN3/c1-5-19-15(13-7-6-12(17)8-11(13)4)16-14(18)9-20-21(16)10(2)3/h6-10,15,19H,5H2,1-4H3
InChIKeyCIHOYTWHPYCEHD-UHFFFAOYSA-N
XLogP4.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]hydrazine
CID 105336738
1-(4-bromo-2-methylphenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 105041639
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114659073
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine
CID 105041814
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 105041732
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 114658411
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660608
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-ethylphenyl)methyl]ethanamine
CID 105041822
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 105041624
1-(4-bromo-2-methoxyphenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 105041705
N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 114906523
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114651120

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine (CID 105041578) is N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine is CCNC(c1ccc(Br)cc1C)c1c(Cl)cnn1C(C)C.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is CIHOYTWHPYCEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3/c1-5-19-15(13-7-6-12(17)8-11(13)4)16-14(18)9-20-21(16)10(2)3/h6-10,15,19H,5H2,1-4H3.
What are the key properties of N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine?
N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 370.72 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 105041578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).