1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole

C14H16BrClN2 — CID 66438185

IUPAC1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole
SMILESCC(C)c1c(CCl)cnn1Cc1ccccc1Br
InChIInChI=1S/C14H16BrClN2/c1-10(2)14-12(7-16)8-17-18(14)9-11-5-3-4-6-13(11)15/h3-6,8,10H,7,9H2,1-2H3
InChIKeyDAJRSOGRSVLFNB-UHFFFAOYSA-N
MW327.65 g/mol
LogP4.56
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole

1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole (PubChem CID 66438185) has the molecular formula C14H16BrClN2 and a molecular weight of 327.65 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole
PubChem CID66438185
Molecular FormulaC14H16BrClN2
Molecular Weight327.65 g/mol
Exact Mass326.02
IUPAC Name1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole
SMILESCC(C)c1c(CCl)cnn1Cc1ccccc1Br
InChIInChI=1S/C14H16BrClN2/c1-10(2)14-12(7-16)8-17-18(14)9-11-5-3-4-6-13(11)15/h3-6,8,10H,7,9H2,1-2H3
InChIKeyDAJRSOGRSVLFNB-UHFFFAOYSA-N
XLogP4.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.65
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine
CID 66439602
4-(chloromethyl)-5-propan-2-yl-1-propylpyrazole
CID 66437944
2-[1-[(2-bromophenyl)methyl]-5-chloropyrazol-4-yl]ethanol
CID 115068582
[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine
CID 66442606
4-(bromomethyl)-1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole
CID 66438814
1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole
CID 66015913
3-[1-[(2-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine
CID 63276495
N-[(1-benzyl-5-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 66439681
2-[(2-bromophenyl)methyl]-4,5-dichloropyridazin-3-one
CID 7844651
4-(chloromethyl)-1-(2-chlorophenyl)-5-propan-2-ylpyrazole
CID 66436399
1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde
CID 63276615
4-(chloromethyl)-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole
CID 66438831

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole (CID 66438185) is 1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole is CC(C)c1c(CCl)cnn1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole?
The InChIKey is DAJRSOGRSVLFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2/c1-10(2)14-12(7-16)8-17-18(14)9-11-5-3-4-6-13(11)15/h3-6,8,10H,7,9H2,1-2H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole?
1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole has a molecular weight of 327.65 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-(chloromethyl)-5-propan-2-ylpyrazole is sourced from PubChem (CID 66438185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).