2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol

C15H18BrN3O2 — CID 63046936

IUPAC2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2cnn(CC3CCCO3)c2)cc1Br
InChIInChI=1S/C15H18BrN3O2/c16-14-6-11(3-4-15(14)20)7-17-12-8-18-19(9-12)10-13-2-1-5-21-13/h3-4,6,8-9,13,17,20H,1-2,5,7,10H2
InChIKeyABOXIAVGSHDXME-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.14
Rot. Bonds5

About 2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol

2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol (PubChem CID 63046936) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol
PubChem CID63046936
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2cnn(CC3CCCO3)c2)cc1Br
InChIInChI=1S/C15H18BrN3O2/c16-14-6-11(3-4-15(14)20)7-17-12-8-18-19(9-12)10-13-2-1-5-21-13/h3-4,6,8-9,13,17,20H,1-2,5,7,10H2
InChIKeyABOXIAVGSHDXME-UHFFFAOYSA-N
XLogP3.14
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 43745484
N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 66160337
N,1-bis(oxolan-2-ylmethyl)pyrazol-4-amine
CID 82835947
1-(oxolan-2-ylmethyl)-N-[(1-propylpyrrol-3-yl)methyl]pyrazol-4-amine
CID 66415350
2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol
CID 60657621
1-(oxolan-2-ylmethyl)-N-(thiadiazol-4-ylmethyl)pyrazol-4-amine
CID 43745591
2-[4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]triazol-1-yl]ethanol
CID 66269619
2-[1-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]ethyl]phenol
CID 43745581
4-[(carbamoylamino)methyl]-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 136578207
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]formamide
CID 64992205
N-(oxepan-4-yl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 65082002
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol (CID 63046936) is 2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol is Oc1ccc(CNc2cnn(CC3CCCO3)c2)cc1Br.
What is the InChIKey of 2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol?
The InChIKey is ABOXIAVGSHDXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c16-14-6-11(3-4-15(14)20)7-17-12-8-18-19(9-12)10-13-2-1-5-21-13/h3-4,6,8-9,13,17,20H,1-2,5,7,10H2.
What are the key properties of 2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol?
2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol has a molecular weight of 352.23 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]methyl]phenol is sourced from PubChem (CID 63046936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).