2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one

C24H15ClN2O3 — CID 24813550

IUPAC2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one
SMILESO=c1c(O)c(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C24H15ClN2O3/c25-16-12-10-15(11-13-16)21-19(14-27(26-21)17-6-2-1-3-7-17)24-23(29)22(28)18-8-4-5-9-20(18)30-24/h1-14,29H
InChIKeyJLJDFCBDCGRLFI-UHFFFAOYSA-N
MW414.85 g/mol
LogP5.67
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one

2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one (PubChem CID 24813550) has the molecular formula C24H15ClN2O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one
PubChem CID24813550
Molecular FormulaC24H15ClN2O3
Molecular Weight414.85 g/mol
Exact Mass414.08
IUPAC Name2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one
SMILESO=c1c(O)c(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C24H15ClN2O3/c25-16-12-10-15(11-13-16)21-19(14-27(26-21)17-6-2-1-3-7-17)24-23(29)22(28)18-8-4-5-9-20(18)30-24/h1-14,29H
InChIKeyJLJDFCBDCGRLFI-UHFFFAOYSA-N
XLogP5.67
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.85
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one?
The IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one (CID 24813550) is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one is O=c1c(O)c(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)oc2ccccc12.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one?
The InChIKey is JLJDFCBDCGRLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O3/c25-16-12-10-15(11-13-16)21-19(14-27(26-21)17-6-2-1-3-7-17)24-23(29)22(28)18-8-4-5-9-20(18)30-24/h1-14,29H.
What are the key properties of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one?
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one has a molecular weight of 414.85 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one is sourced from PubChem (CID 24813550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).