1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol

C13H16BrN3O2 — CID 82868105

IUPAC1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol
SMILESCOc1cc(NCC(O)Cn2cccn2)ccc1Br
InChIInChI=1S/C13H16BrN3O2/c1-19-13-7-10(3-4-12(13)14)15-8-11(18)9-17-6-2-5-16-17/h2-7,11,15,18H,8-9H2,1H3
InChIKeyASFXMGXJAUCZEJ-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.13
Rot. Bonds6

About 1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol

1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol (PubChem CID 82868105) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol
PubChem CID82868105
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol
SMILESCOc1cc(NCC(O)Cn2cccn2)ccc1Br
InChIInChI=1S/C13H16BrN3O2/c1-19-13-7-10(3-4-12(13)14)15-8-11(18)9-17-6-2-5-16-17/h2-7,11,15,18H,8-9H2,1H3
InChIKeyASFXMGXJAUCZEJ-UHFFFAOYSA-N
XLogP2.13
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dichloroanilino)-3-pyrazol-1-ylpropan-2-ol
CID 60897345
1-(2,4-dimethoxyanilino)-3-pyrazol-1-ylpropan-2-ol
CID 60898605
1-(2,5-dimethoxyanilino)-3-pyrazol-1-ylpropan-2-ol
CID 60898666
1-[3-(dimethylamino)-4-methylanilino]-3-pyrazol-1-ylpropan-2-ol
CID 115378206
ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
CID 103261940
1-(1,3-benzothiazol-6-ylamino)-3-pyrazol-1-ylpropan-2-ol
CID 107804842
1-(3-butan-2-yloxyanilino)-3-pyrazol-1-ylpropan-2-ol
CID 62329267
1-(3-bromo-2-methylanilino)-3-pyrazol-1-ylpropan-2-ol
CID 107633847
1-(3,5-dichloroanilino)-3-pyrazol-1-ylpropan-2-ol
CID 60896952
1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 82860837
1-(5-bromo-2-chloroanilino)-3-pyrazol-1-ylpropan-2-ol
CID 55132052
1-(4-bromo-3-methoxyanilino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 82860841

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol?
The IUPAC name of 1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol (CID 82868105) is 1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol.
What is the SMILES notation for 1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol?
The canonical SMILES for 1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol is COc1cc(NCC(O)Cn2cccn2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol?
The InChIKey is ASFXMGXJAUCZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-19-13-7-10(3-4-12(13)14)15-8-11(18)9-17-6-2-5-16-17/h2-7,11,15,18H,8-9H2,1H3.
What are the key properties of 1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol?
1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 326.19 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 82868105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).