1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol

C14H19BrN2OS — CID 105087287

IUPAC1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
SMILESCc1nn(C)c(C)c1CCC(O)Cc1ccc(Br)s1
InChIInChI=1S/C14H19BrN2OS/c1-9-13(10(2)17(3)16-9)6-4-11(18)8-12-5-7-14(15)19-12/h5,7,11,18H,4,6,8H2,1-3H3
InChIKeyCHVNTEJQJBWGRC-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.40
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol

1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol (PubChem CID 105087287) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
PubChem CID105087287
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
SMILESCc1nn(C)c(C)c1CCC(O)Cc1ccc(Br)s1
InChIInChI=1S/C14H19BrN2OS/c1-9-13(10(2)17(3)16-9)6-4-11(18)8-12-5-7-14(15)19-12/h5,7,11,18H,4,6,8H2,1-3H3
InChIKeyCHVNTEJQJBWGRC-UHFFFAOYSA-N
XLogP3.40
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105077158
1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105077459
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105108326
1-(5-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60743790
[1-(5-ethylthiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-yl]hydrazine
CID 105296462
1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105089316
5-bromo-N-methyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 46353490
1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol
CID 83930169
1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105139256
2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-ol
CID 105110499
1-(2-bromo-5-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
CID 105088338
1-(2,3-dihydrofuran-5-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-ol
CID 102653938

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol?
The IUPAC name of 1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol (CID 105087287) is 1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol is Cc1nn(C)c(C)c1CCC(O)Cc1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol?
The InChIKey is CHVNTEJQJBWGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-9-13(10(2)17(3)16-9)6-4-11(18)8-12-5-7-14(15)19-12/h5,7,11,18H,4,6,8H2,1-3H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol?
1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol has a molecular weight of 343.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol is sourced from PubChem (CID 105087287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).