1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole

C17H25BrN2 — CID 177034619

IUPAC1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole
SMILESCCC(C)c1ccc(Br)cc1.Cc1ccn(C(C)C)n1
InChIInChI=1S/C10H13Br.C7H12N2/c1-3-8(2)9-4-6-10(11)7-5-9;1-6(2)9-5-4-7(3)8-9/h4-8H,3H2,1-2H3;4-6H,1-3H3
InChIKeyAUEMVEYDAPZSIF-UHFFFAOYSA-N
MW337.31 g/mol
LogP5.74
Rot. Bonds3

About 1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole

1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole (PubChem CID 177034619) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole
PubChem CID177034619
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole
SMILESCCC(C)c1ccc(Br)cc1.Cc1ccn(C(C)C)n1
InChIInChI=1S/C10H13Br.C7H12N2/c1-3-8(2)9-4-6-10(11)7-5-9;1-6(2)9-5-4-7(3)8-9/h4-8H,3H2,1-2H3;4-6H,1-3H3
InChIKeyAUEMVEYDAPZSIF-UHFFFAOYSA-N
XLogP5.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.31
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)-(4-butan-2-ylphenyl)methanamine
CID 43096152
1-(4-bromophenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 64771366
2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 79441726
3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole
CID 79434464
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149
1-hexan-3-yl-3-methylpyrazole
CID 130192480
3-amino-2-(3-methylpyrazol-1-yl)pentan-1-ol
CID 104840534
4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
CID 65311990
(2S,3S)-3-methyl-2-(3-methylpyrazol-1-yl)pentanoic acid
CID 83484770
2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
CID 66059261
2-(4-bromophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-1-amine
CID 79430125
(2S)-2-(4-bromophenyl)propan-1-amine
CID 23566380

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole?
The IUPAC name of 1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole (CID 177034619) is 1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole?
The canonical SMILES for 1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole is CCC(C)c1ccc(Br)cc1.Cc1ccn(C(C)C)n1.
What is the InChIKey of 1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole?
The InChIKey is AUEMVEYDAPZSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br.C7H12N2/c1-3-8(2)9-4-6-10(11)7-5-9;1-6(2)9-5-4-7(3)8-9/h4-8H,3H2,1-2H3;4-6H,1-3H3.
What are the key properties of 1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole?
1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole has a molecular weight of 337.31 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-butan-2-ylbenzene;3-methyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 177034619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).