1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one

C16H9ClN2O2 — CID 73356631

IUPAC1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one
SMILESO=c1oc2ccccc2c2c1cnn2-c1cccc(Cl)c1
InChIInChI=1S/C16H9ClN2O2/c17-10-4-3-5-11(8-10)19-15-12-6-1-2-7-14(12)21-16(20)13(15)9-18-19/h1-9H
InChIKeyVPDDMTGJQNSGAX-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.79
Rot. Bonds1

About 1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one

1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one (PubChem CID 73356631) has the molecular formula C16H9ClN2O2 and a molecular weight of 296.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one
PubChem CID73356631
Molecular FormulaC16H9ClN2O2
Molecular Weight296.71 g/mol
Exact Mass296.04
IUPAC Name1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one
SMILESO=c1oc2ccccc2c2c1cnn2-c1cccc(Cl)c1
InChIInChI=1S/C16H9ClN2O2/c17-10-4-3-5-11(8-10)19-15-12-6-1-2-7-14(12)21-16(20)13(15)9-18-19/h1-9H
InChIKeyVPDDMTGJQNSGAX-UHFFFAOYSA-N
XLogP3.79
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one (CID 73356631) is 1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one is O=c1oc2ccccc2c2c1cnn2-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one?
The InChIKey is VPDDMTGJQNSGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O2/c17-10-4-3-5-11(8-10)19-15-12-6-1-2-7-14(12)21-16(20)13(15)9-18-19/h1-9H.
What are the key properties of 1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one?
1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one has a molecular weight of 296.71 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)chromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 73356631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).