6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one

C13H11ClN2O2 — CID 114672943

IUPAC6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
SMILESCn1cc(C2CC(=O)c3cc(Cl)ccc3O2)cn1
InChIInChI=1S/C13H11ClN2O2/c1-16-7-8(6-15-16)13-5-11(17)10-4-9(14)2-3-12(10)18-13/h2-4,6-7,13H,5H2,1H3
InChIKeyNPBHBIOOVOQPPM-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.78
Rot. Bonds1

About 6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one

6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one (PubChem CID 114672943) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
PubChem CID114672943
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
SMILESCn1cc(C2CC(=O)c3cc(Cl)ccc3O2)cn1
InChIInChI=1S/C13H11ClN2O2/c1-16-7-8(6-15-16)13-5-11(17)10-4-9(14)2-3-12(10)18-13/h2-4,6-7,13H,5H2,1H3
InChIKeyNPBHBIOOVOQPPM-UHFFFAOYSA-N
XLogP2.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 114672192
6-methoxy-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 114674030
6-chloro-2-(3,5-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 114672721
6-chloro-2-(3,4-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 114672781
7-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 114674787
6-chloro-2-(3,5-difluorophenyl)-2,3-dihydrochromen-4-one
CID 106534728
6-methyl-2-(1-propylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 103573832
6-bromo-2-(1-propylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 103573834
6-chloro-2-(3-chloro-5-fluorophenyl)-2,3-dihydrochromen-4-one
CID 114672978
6-chloro-2-[3-(difluoromethyl)phenyl]-2,3-dihydrochromen-4-one
CID 114672815
6-chloro-2-(3-fluoro-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 114672657
6-amino-2-(4-chlorophenyl)-2,3-dihydrochromen-4-one
CID 82046236

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one (CID 114672943) is 6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one is Cn1cc(C2CC(=O)c3cc(Cl)ccc3O2)cn1.
What is the InChIKey of 6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one?
The InChIKey is NPBHBIOOVOQPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-16-7-8(6-15-16)13-5-11(17)10-4-9(14)2-3-12(10)18-13/h2-4,6-7,13H,5H2,1H3.
What are the key properties of 6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one?
6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one has a molecular weight of 262.70 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114672943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).