6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one

C13H9BrN2O2 — CID 97036632

IUPAC6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one
SMILESO=c1cc(Cn2cccn2)c2cc(Br)ccc2o1
InChIInChI=1S/C13H9BrN2O2/c14-10-2-3-12-11(7-10)9(6-13(17)18-12)8-16-5-1-4-15-16/h1-7H,8H2
InChIKeyMODWVHCRLRIMKY-UHFFFAOYSA-N
MW305.13 g/mol
LogP2.80
Rot. Bonds2

About 6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one

6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one (PubChem CID 97036632) has the molecular formula C13H9BrN2O2 and a molecular weight of 305.13 g/mol. Its IUPAC name is 6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one
PubChem CID97036632
Molecular FormulaC13H9BrN2O2
Molecular Weight305.13 g/mol
Exact Mass303.98
IUPAC Name6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one
SMILESO=c1cc(Cn2cccn2)c2cc(Br)ccc2o1
InChIInChI=1S/C13H9BrN2O2/c14-10-2-3-12-11(7-10)9(6-13(17)18-12)8-16-5-1-4-15-16/h1-7H,8H2
InChIKeyMODWVHCRLRIMKY-UHFFFAOYSA-N
XLogP2.80
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
CID 25194101
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CID 62399455
7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one
CID 66214446
6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one
CID 155807139
6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one
CID 95129155
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453
7-bromo-4-pentylchromen-2-one
CID 87859021
6-bromo-2-(chloromethyl)chromen-4-one
CID 126484643
6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one
CID 177393399
4-(bromomethyl)-6-chlorochromen-2-one
CID 12936141
4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one
CID 4893279
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one
CID 103577096

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one?
The IUPAC name of 6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one (CID 97036632) is 6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one?
The canonical SMILES for 6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one is O=c1cc(Cn2cccn2)c2cc(Br)ccc2o1.
What is the InChIKey of 6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one?
The InChIKey is MODWVHCRLRIMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2/c14-10-2-3-12-11(7-10)9(6-13(17)18-12)8-16-5-1-4-15-16/h1-7H,8H2.
What are the key properties of 6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one?
6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one has a molecular weight of 305.13 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 97036632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).