4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile

C15H15BrN4O — CID 154761869

IUPAC4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(Br)c(CN[C@H]2CCO[C@@H]2c2ccn[nH]2)c1
InChIInChI=1S/C15H15BrN4O/c16-12-2-1-10(8-17)7-11(12)9-18-13-4-6-21-15(13)14-3-5-19-20-14/h1-3,5,7,13,15,18H,4,6,9H2,(H,19,20)/t13-,15-/m0/s1
InChIKeyWMNGUZMBFBHNAT-ZFWWWQNUSA-N
MW347.22 g/mol
LogP2.66
Rot. Bonds4

About 4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile

4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile (PubChem CID 154761869) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile
PubChem CID154761869
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(Br)c(CN[C@H]2CCO[C@@H]2c2ccn[nH]2)c1
InChIInChI=1S/C15H15BrN4O/c16-12-2-1-10(8-17)7-11(12)9-18-13-4-6-21-15(13)14-3-5-19-20-14/h1-3,5,7,13,15,18H,4,6,9H2,(H,19,20)/t13-,15-/m0/s1
InChIKeyWMNGUZMBFBHNAT-ZFWWWQNUSA-N
XLogP2.66
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile (CID 154761869) is 4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile is N#Cc1ccc(Br)c(CN[C@H]2CCO[C@@H]2c2ccn[nH]2)c1.
What is the InChIKey of 4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile?
The InChIKey is WMNGUZMBFBHNAT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H15BrN4O/c16-12-2-1-10(8-17)7-11(12)9-18-13-4-6-21-15(13)14-3-5-19-20-14/h1-3,5,7,13,15,18H,4,6,9H2,(H,19,20)/t13-,15-/m0/s1.
What are the key properties of 4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile?
4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile has a molecular weight of 347.22 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 154761869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).