(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium

C29H28N3O3+ — CID 4112140

IUPAC(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium
SMILESCCc1ccc2oc(-c3ccc(OC)cc3)c/c(=[NH+]\c3c(C)n(C)n(-c4ccccc4)c3=O)c2c1
InChIInChI=1S/C29H27N3O3/c1-5-20-11-16-26-24(17-20)25(18-27(35-26)21-12-14-23(34-4)15-13-21)30-28-19(2)31(3)32(29(28)33)22-9-7-6-8-10-22/h6-18H,5H2,1-4H3/p+1/b30-25+
InChIKeyXOYGSMJIXYSMJI-QCWLDUFUSA-O
MW466.56 g/mol
LogP3.78
Rot. Bonds5

About (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium

(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium (PubChem CID 4112140) has the molecular formula C29H28N3O3+ and a molecular weight of 466.56 g/mol. Its IUPAC name is (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium.

Molecular Properties

Compound Name(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium
PubChem CID4112140
Molecular FormulaC29H28N3O3+
Molecular Weight466.56 g/mol
Exact Mass466.21
IUPAC Name(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium
SMILESCCc1ccc2oc(-c3ccc(OC)cc3)c/c(=[NH+]\c3c(C)n(C)n(-c4ccccc4)c3=O)c2c1
InChIInChI=1S/C29H27N3O3/c1-5-20-11-16-26-24(17-20)25(18-27(35-26)21-12-14-23(34-4)15-13-21)30-28-19(2)31(3)32(29(28)33)22-9-7-6-8-10-22/h6-18H,5H2,1-4H3/p+1/b30-25+
InChIKeyXOYGSMJIXYSMJI-QCWLDUFUSA-O
XLogP3.78
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium?
The IUPAC name of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium (CID 4112140) is (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium.
What is the SMILES notation for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium?
The canonical SMILES for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium is CCc1ccc2oc(-c3ccc(OC)cc3)c/c(=[NH+]\c3c(C)n(C)n(-c4ccccc4)c3=O)c2c1.
What is the InChIKey of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium?
The InChIKey is XOYGSMJIXYSMJI-QCWLDUFUSA-O. The full InChI is InChI=1S/C29H27N3O3/c1-5-20-11-16-26-24(17-20)25(18-27(35-26)21-12-14-23(34-4)15-13-21)30-28-19(2)31(3)32(29(28)33)22-9-7-6-8-10-22/h6-18H,5H2,1-4H3/p+1/b30-25+.
What are the key properties of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium?
(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium has a molecular weight of 466.56 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium is sourced from PubChem (CID 4112140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).